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

• ChemBase编号: 519168
• 分子式: C19H16ClF3N4O
• 平均质量: 408.8047496
• 单一同位素质量: 408.09647349
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H16ClF3N4O/c1-26(10-13-6-8-15(9-7-13)19(21,22)23)18(28)17-12-27(25-24-17)11-14-4-2-3-5-16(14)20/h2-9,12H,10-11H2,1H3
• InChIKey: BMNSVEKDSUZCGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.634912
• LogD (pH = 7.4): 4.634912
• Log P: 4.634912
• 摩尔折射率: 111.8219 cm^3
• 极化性: 36.752644 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 3.94
• LOG S: -5.3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5