1-[(2-chlorophenyl)methyl]-N-methyl-N-[(4-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 333792
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(Cc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)C
• InChI: InChI=1S/C19H19ClN4O/c1-14-7-9-15(10-8-14)11-23(2)19(25)18-13-24(22-21-18)12-16-5-3-4-6-17(16)20/h3-10,13H,11-12H2,1-2H3
• InChIKey: ALCNCFIHXLQJKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-methyl-N-[(4-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-methyl-N-[(4-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-methyl-N-(4-methylbenzyl)-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): 4.270485
• LogD (pH = 7.4): 4.270485
• Log P: 4.270485
• 摩尔折射率: 110.8894 cm^3
• 极化性: 37.366802 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.56
• LOG S: -4.36
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5