1-(diphenylmethyl)-N-methyl-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 834854
• 分子式: C21H24N4O
• 平均质量: 348.44146
• 单一同位素质量: 348.19501141
• SMILES: c1(nnn(c1)C(c1ccccc1)c1ccccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1nnn(c1)C(c1ccccc1)c1ccccc1)C)C
• InChI: InChI=1S/C21H24N4O/c1-16(2)14-24(3)21(26)19-15-25(23-22-19)20(17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-13,15-16,20H,14H2,1-3H3
• InChIKey: LGSKTJUQPQRNRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(diphenylmethyl)-N-methyl-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-(diphenylmethyl)-N-methyl-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(diphenylmethyl)-N-isobutyl-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): 4.457089
• LogD (pH = 7.4): 4.4570894
• Log P: 4.4570894
• 摩尔折射率: 114.4578 cm^3
• 极化性: 39.253933 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: 2.75
• LOG S: -4.09
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6