N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 700616
• 分子式: C19H16F4N4O
• 平均质量: 392.3501528
• 单一同位素质量: 392.12602403
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)NCc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(CNC(=O)c2nnn(c2)Cc2ccccc2C)cc(c1)C(F)(F)F
• InChI: InChI=1S/C19H16F4N4O/c1-12-4-2-3-5-14(12)10-27-11-17(25-26-27)18(28)24-9-13-6-15(19(21,22)23)8-16(20)7-13/h2-8,11H,9-10H2,1H3,(H,24,28)
• InChIKey: ICRIVGOWHRXATC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-[3-fluoro-5-(trifluoromethyl)benzyl]-1-(2-methylbenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.649106
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4633145
• LogD (pH = 7.4): 4.463293
• Log P: 4.4633145
• 摩尔折射率: 107.378 cm^3
• 极化性: 34.525486 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.93
• LOG S: -6.47
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5