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

• ChemBase编号: 536055
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: c1(nnn(c1)CCCc1ccccc1)C(=O)N(Cc1c(Cl)cccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CCCc1ccccc1)Cc1ccccc1Cl
• InChI: InChI=1S/C20H21ClN4O/c1-24(14-17-11-5-6-12-18(17)21)20(26)19-15-25(23-22-19)13-7-10-16-8-3-2-4-9-16/h2-6,8-9,11-12,15H,7,10,13-14H2,1H3
• InChIKey: VGJUEHWVMNZUCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chlorophenyl)methyl]-N-methyl-1-(3-phenylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2-chlorophenyl)methyl]-N-methyl-1-(3-phenylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(2-chlorobenzyl)-N-methyl-1-(3-phenylpropyl)-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): 4.4902935
• LogD (pH = 7.4): 4.4902935
• Log P: 4.4902935
• 摩尔折射率: 115.2042 cm^3
• 极化性: 39.20846 Å^3
• 极化表面积: 51.02 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: 4
• 质子供体: 0
• Log P: 3.77
• LOG S: -5.31
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7