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

• ChemBase编号: 404534
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)N(C1CCCCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1Cl)C1CCCCC1
• InChI: InChI=1S/C17H21ClN4O/c1-21(14-8-3-2-4-9-14)17(23)16-12-22(20-19-16)11-13-7-5-6-10-15(13)18/h5-7,10,12,14H,2-4,8-9,11H2,1H3
• InChIKey: COKAYSLKUSKDDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chlorophenyl)methyl]-N-cyclohexyl-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chlorophenyl)methyl]-N-cyclohexyl-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chlorobenzyl)-N-cyclohexyl-N-methyl-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): 3.831861
• LogD (pH = 7.4): 3.831861
• Log P: 3.831861
• 摩尔折射率: 102.2498 cm^3
• 极化性: 34.506763 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.17
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4