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

• ChemBase编号: 615577
• 分子式: C19H16F4N4O2
• 平均质量: 408.3495528
• 单一同位素质量: 408.12093865
• SMILES: c1(nnn(c1)Cc1ccc(cc1)OC)C(=O)NCc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: COc1ccc(cc1)Cn1nnc(c1)C(=O)NCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C19H16F4N4O2/c1-29-16-4-2-12(3-5-16)10-27-11-17(25-26-27)18(28)24-9-13-6-14(19(21,22)23)8-15(20)7-13/h2-8,11H,9-10H2,1H3,(H,24,28)
• InChIKey: KYSNHJRWZZCTBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.649122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7922218
• LogD (pH = 7.4): 3.7922003
• Log P: 3.792222
• 摩尔折射率: 108.8 cm^3
• 极化性: 35.347942 Å^3
• 极化表面积: 69.04 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: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -6.22
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 5