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

• ChemBase编号: 373714
• 分子式: C19H16F4N4O
• 平均质量: 392.3501528
• 单一同位素质量: 392.12602403
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)NCc1c(ccc(c1)F)C
• Canonical SMILES: Fc1ccc(c(c1)CNC(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H16F4N4O/c1-12-5-6-16(20)8-14(12)9-24-18(28)17-11-27(26-25-17)10-13-3-2-4-15(7-13)19(21,22)23/h2-8,11H,9-10H2,1H3,(H,24,28)
• InChIKey: VPFROHUICREZLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.675381
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4633145
• LogD (pH = 7.4): 4.4632945
• Log P: 4.4633145
• 摩尔折射率: 107.378 cm^3
• 极化性: 34.52567 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: -6.69
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5