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

• ChemBase编号: 481356
• 分子式: C16H16F3N7OS
• 平均质量: 411.4047496
• 单一同位素质量: 411.10891383
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)NCCSc1n(cnn1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1cccc(c1)C(F)(F)F)NCCSc1nncn1C
• InChI: InChI=1S/C16H16F3N7OS/c1-25-10-21-23-15(25)28-6-5-20-14(27)13-9-26(24-22-13)8-11-3-2-4-12(7-11)16(17,18)19/h2-4,7,9-10H,5-6,8H2,1H3,(H,20,27)
• InChIKey: GJRCAWLVVXSVPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.712062
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.08184
• LogD (pH = 7.4): 2.0819547
• Log P: 2.0819752
• 摩尔折射率: 112.0999 cm^3
• 极化性: 35.788097 Å^3
• 极化表面积: 90.52 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: 7
• 质子供体: 1
• Log P: 0.74
• LOG S: -6.34
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7