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

• ChemBase编号: 397689
• 分子式: C20H28ClN5O
• 平均质量: 389.92222
• 单一同位素质量: 389.19823822
• SMILES: c1(nnn(c1)Cc1cc(Cl)ccc1)C(=O)N(CCN(C)C)C1CCCCC1
• Canonical SMILES: CN(CCN(C(=O)c1nnn(c1)Cc1cccc(c1)Cl)C1CCCCC1)C
• InChI: InChI=1S/C20H28ClN5O/c1-24(2)11-12-26(18-9-4-3-5-10-18)20(27)19-15-25(23-22-19)14-16-7-6-8-17(21)13-16/h6-8,13,15,18H,3-5,9-12,14H2,1-2H3
• InChIKey: KKPCZCKMACQXJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3-chlorophenyl)methyl]-N-cyclohexyl-N-[2-(dimethylamino)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(3-chlorophenyl)methyl]-N-cyclohexyl-N-[2-(dimethylamino)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(3-chlorobenzyl)-N-cyclohexyl-N-[2-(dimethylamino)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9966131
• LogD (pH = 7.4): 2.752072
• Log P: 3.8505056
• 摩尔折射率: 120.2689 cm^3
• 极化性: 41.54242 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 3.58
• LOG S: -3.37
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6