N-benzyl-N-ethyl-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 740498
• 分子式: C20H22N4O
• 平均质量: 334.41488
• 单一同位素质量: 334.17936134
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)Cc1ccccc1C)Cc1ccccc1
• InChI: InChI=1S/C20H22N4O/c1-3-23(13-17-10-5-4-6-11-17)20(25)19-15-24(22-21-19)14-18-12-8-7-9-16(18)2/h4-12,15H,3,13-14H2,1-2H3
• InChIKey: JDHAXVVRFUKQCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-N-ethyl-1-[(2-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-benzyl-N-ethyl-1-[(2-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-benzyl-N-ethyl-1-(2-methylbenzyl)-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): 4.023248
• LogD (pH = 7.4): 4.023248
• Log P: 4.023248
• 摩尔折射率: 110.8332 cm^3
• 极化性: 37.337643 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: 3
• 质子供体: 0
• Log P: 2.37
• LOG S: -3.66
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6