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

• ChemBase编号: 352930
• 分子式: C19H25ClN4O
• 平均质量: 360.881
• 单一同位素质量: 360.17168912
• SMILES: c1(nnn(c1)CCC1CCCCC1)C(=O)N(Cc1c(Cl)cccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCC1CCCCC1)Cc1ccccc1Cl
• InChI: InChI=1S/C19H25ClN4O/c1-23(13-16-9-5-6-10-17(16)20)19(25)18-14-24(22-21-18)12-11-15-7-3-2-4-8-15/h5-6,9-10,14-15H,2-4,7-8,11-13H2,1H3
• InChIKey: YQHIIANXPYUPMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-1-(2-cyclohexylethyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-1-(2-cyclohexylethyl)-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-(2-chlorobenzyl)-1-(2-cyclohexylethyl)-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): 4.513489
• LogD (pH = 7.4): 4.513489
• Log P: 4.513489
• 摩尔折射率: 111.6586 cm^3
• 极化性: 38.178764 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.47
• LOG S: -5.2
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6