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

• ChemBase编号: 359352
• 分子式: C19H15ClF4N4O
• 平均质量: 426.7952128
• 单一同位素质量: 426.08705168
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N(Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)N(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H15ClF4N4O/c1-27(9-12-3-2-4-14(7-12)19(22,23)24)18(29)17-11-28(26-25-17)10-13-5-6-15(21)8-16(13)20/h2-8,11H,9-10H2,1H3
• InChIKey: BHHVBYAJNYQKJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chloro-4-fluorobenzyl)-N-methyl-N-[3-(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): 4.777614
• LogD (pH = 7.4): 4.777614
• Log P: 4.777614
• 摩尔折射率: 112.0383 cm^3
• 极化性: 36.572636 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: 4.09
• LOG S: -5.63
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5