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

• ChemBase编号: 575723
• 分子式: C20H16F3N7O
• 平均质量: 427.3825496
• 单一同位素质量: 427.13684283
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)NCc1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C20H16F3N7O/c21-20(22,23)16-7-3-1-6-15(16)10-29-11-17(27-28-29)19(31)25-9-14-5-2-4-8-18(14)30-13-24-12-26-30/h1-8,11-13H,9-10H2,(H,25,31)
• InChIKey: JXUPIAQGTCBURU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.664595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.2063928
• LogD (pH = 7.4): 3.206468
• Log P: 3.2064903
• 摩尔折射率: 119.6562 cm^3
• 极化性: 39.19666 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: 2.89
• LOG S: -5.58
• 极化表面积: 90.52 Å^2
• 可自由旋转的化学键: 6