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

• ChemBase编号: 853432
• 分子式: C16H22N4O
• 平均质量: 286.37208
• 单一同位素质量: 286.17936134
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(CC(C)C)C
• Canonical SMILES: CC(CN(C(=O)c1nnn(c1)Cc1ccccc1C)C)C
• InChI: InChI=1S/C16H22N4O/c1-12(2)9-19(4)16(21)15-11-20(18-17-15)10-14-8-6-5-7-13(14)3/h5-8,11-12H,9-10H2,1-4H3
• InChIKey: MLTMNICKNLMQMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-[(2-methylphenyl)methyl]-N-(2-methylpropyl)-1,2,3-triazole-4-carboxamide
• 别名: N-isobutyl-N-methyl-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): 3.1862702
• LogD (pH = 7.4): 3.1862705
• Log P: 3.1862705
• 摩尔折射率: 95.2162 cm^3
• 极化性: 31.427711 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.21
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4