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

• ChemBase编号: 603008
• 分子式: C17H21ClN4O
• 平均质量: 332.82784
• 单一同位素质量: 332.14038899
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)N(Cc1c(Cl)cccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C1CCCCC1)Cc1ccccc1Cl
• InChI: InChI=1S/C17H21ClN4O/c1-21(11-13-7-5-6-10-15(13)18)17(23)16-12-22(20-19-16)14-8-3-2-4-9-14/h5-7,10,12,14H,2-4,8-9,11H2,1H3
• InChIKey: ALFLROOKRQYHRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-1-cyclohexyl-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-1-cyclohexyl-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-(2-chlorobenzyl)-1-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: 34.5054 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: 3.32
• LOG S: -4.56
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4