Theorıtıcal Calculatıon Of Pka Of 1,2,4-Trıazole And Its Derıvatıves
Abstract
In the present resarch the acidity values pKa of eight 1,2,4-triazole derivatives were calculated by using physicochemical semi-empirical methods (AM1,PM3,PM5) .CAChe 6.0 experimental pKa values were compared to theoretical results calculated with semi-empirical methods. It was found that the calculation methods using thermokinetic parameters and most experimental results werein good agurement.
Keywords
Triazole , CAChe 6.0 , semi-empirical methods (AM1 , PM3 , PM5)
References
- [1] B. Modzelewska-Banachiewicz, J. Banachiewicz, A. Chodkowska, E. Jagiello-Wojtowicz, L. Mazur. Synthesis and Biological Activity of New Derivatives of 3-(3,4-Diaryl-1,2,4-triazole-5-yl) propenoic Acid, Eur. J. Med. Chem. Vol.39, pp. 873–877, 2004.
- [2] W. Cheng-Xi, D.Xian-Qing, C.Kyu-Yun, S.Zhi-Gang and Q.Zhe-Shan. Synthesis and Anticonvulsant Activity of 1-Formamide-triazolo[4,3-a]quinoline Derivatives, Arch. Pharm. Res. Vol. 33, No 5, pp.655-662, 2010.
- [3] X. Jianming, C.Yongbing, Z. Jun, Y. Shichong , Z. Yan, C. Xiaoyun, W. Qiuye, Z. Dazhi, J. Yuanying, S. Qingyan. Design, synthesis and antifungal activities of novel 1,2,4-triazole derivatives. European Journal of Medicinal Chemistry, Vol. 46, No.7, pp. 3142-3148, 2011.
- [4] J. Alessandro K., F.Vitor F., S. Thiago M.L., F. Gabrielle G. de Souza, M. Viviane, A. Juliana L., S. Maria C.B.V. de, C.Anna C. Synthesis and anti-HSV-1 activity of new 1,2,3-triazole derivatives. Bioorganic & Medicinal Chemistry, Vol. 19, No. 6, 15, pp. 1860-1865, 2011.
- [5] S.Yuan, Z. Cheng-He. Synthesis and evaluation of a class of new coumarin triazole derivatives as potential antimicrobial agents. Bioorganic & Medicinal Chemistry Letters, Vol. 21, No. 3, 1, pp. 956-960 , 2011.
- [6] C. Xiufang, C. Changshui, L. Wenchang L, K. Shaoyong. Chiral ȕ-arylalkyl-1H-1,2,4-triazoles as demethylase inhibitors: Biological evaluation and its stereoselective interaction with sterol 14Įdemethylase from Penicillium digitatum. Pesticide Biochemistry and Physiology, Vol. 99, No. 2, pp. 189-193 , 2011.
- [7] H. Sanne A. B., P. Tessa E., B. Evert-Jan van den, V. Leo T.M. van der, P. Aldert H. Chemical class-specific gene expression changes in the zebrafish embryo after exposure to glycol ether alkoxy acids and 1,2,4-triazole antifungals. Reproductive Toxicology, In Press, Corrected Proof, Available online , 2011.
- [8] J. Yongwei, Z. Jun, C. Yongbing, C. Xiaoyun, Z. Yan, W. Qiuye, Z. Dazhi, J. Yuanying, S. Qingyan. Synthesis, in vitro evaluation and molecular docking studies of new triazole derivatives
- as antifungal agents. Bioorganic & Medicinal Chemistry Letters, In Press, Accepted Manuscript, Available online, 2011.
- [9] P. David, F. Prabhavathi. Synthesis and antibacterial activity of novel 4-aryl-[1,2,3]-triazole containing macrolides. Bioorganic & Medicinal Chemistry Letters, Vol. 21, No. 1, pp. 510-513, 1 , 2011.