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

• ChemBase编号: 463538
• 分子式: C16H16F3N7O
• 平均质量: 379.3397496
• 单一同位素质量: 379.13684283
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)NC(Cn1ncnc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)Cc1ccccc1C(F)(F)F)Cn1cncn1
• InChI: InChI=1S/C16H16F3N7O/c1-11(6-26-10-20-9-21-26)22-15(27)14-8-25(24-23-14)7-12-4-2-3-5-13(12)16(17,18)19/h2-5,8-11H,6-7H2,1H3,(H,22,27)
• InChIKey: BEWPYCOLDHPIMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.816425
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0421164
• LogD (pH = 7.4): 2.042337
• Log P: 2.0423546
• 摩尔折射率: 114.0931 cm^3
• 极化性: 32.789627 Å^3
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.53
• LOG S: -4.39
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6