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

• ChemBase编号: 656692
• 分子式: C19H19ClN4O
• 平均质量: 354.83336
• 单一同位素质量: 354.12473893
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(Cc1c(Cl)cccc1)C
• Canonical SMILES: O=C(N(Cc1ccccc1Cl)C)c1nnn(c1)Cc1ccccc1C
• InChI: InChI=1S/C19H19ClN4O/c1-14-7-3-4-8-15(14)12-24-13-18(21-22-24)19(25)23(2)11-16-9-5-6-10-17(16)20/h3-10,13H,11-12H2,1-2H3
• InChIKey: NOJQSVWCJRNFEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-methyl-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-methyl-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(2-chlorobenzyl)-N-methyl-1-(2-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: 37.36665 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: 3.51
• LOG S: -4.36
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5