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

• ChemBase编号: 841329
• 分子式: C17H20N6O
• 平均质量: 324.3803
• 单一同位素质量: 324.16985929
• SMILES: c1(nnn(c1)Cc1c(C)cccc1)C(=O)N(CCc1c[nH]nc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1C)CCc1c[nH]nc1
• InChI: InChI=1S/C17H20N6O/c1-13-5-3-4-6-15(13)11-23-12-16(20-21-23)17(24)22(2)8-7-14-9-18-19-10-14/h3-6,9-10,12H,7-8,11H2,1-2H3,(H,18,19)
• InChIKey: GEHHEOBMYRMLCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[(2-methylphenyl)methyl]-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-[(2-methylphenyl)methyl]-N-[2-(1H-pyrazol-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(2-methylbenzyl)-N-[2-(1H-pyrazol-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.29559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2591445
• LogD (pH = 7.4): 2.2592838
• Log P: 2.2592857
• 摩尔折射率: 104.527 cm^3
• 极化性: 34.158756 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.36
• LOG S: -1.87
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6