N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 349155
• 分子式: C16H15F3N6OS2
• 平均质量: 428.4551096
• 单一同位素质量: 428.07008579
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)NCCSc1sc(nn1)C
• Canonical SMILES: Cc1nnc(s1)SCCNC(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N6OS2/c1-10-21-23-15(28-10)27-6-5-20-14(26)13-9-25(24-22-13)8-11-3-2-4-12(7-11)16(17,18)19/h2-4,7,9H,5-6,8H2,1H3,(H,20,26)
• InChIKey: AGLRVFVKVYUDKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]ethyl}-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-{2-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]ethyl}-1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.712066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8353288
• LogD (pH = 7.4): 2.8353128
• Log P: 2.8353317
• 摩尔折射率: 113.8041 cm^3
• 极化性: 36.82139 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.72
• LOG S: -6.93
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 7