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

• ChemBase编号: 654770
• 分子式: C20H21ClN4O
• 平均质量: 368.85994
• 单一同位素质量: 368.14038899
• SMILES: c1(nnn(c1)Cc1ccc(Cl)cc1)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)c1nnn(c1)Cc1ccc(cc1)Cl)C
• InChI: InChI=1S/C20H21ClN4O/c1-3-15-4-6-16(7-5-15)12-24(2)20(26)19-14-25(23-22-19)13-17-8-10-18(21)11-9-17/h4-11,14H,3,12-13H2,1-2H3
• InChIKey: GYHXKSYTISDNPN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-[(4-ethylphenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-[(4-ethylphenyl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-chlorobenzyl)-N-(4-ethylbenzyl)-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): 4.7150536
• LogD (pH = 7.4): 4.7150536
• Log P: 4.7150536
• 摩尔折射率: 115.4904 cm^3
• 极化性: 39.19941 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: 4.09
• LOG S: -5.24
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5