N-methyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 574210
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1(ncc(c1)CN(C(=O)c1ccc(n2cnnc2)cc1)C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN(C(=O)c1ccc(cc1)n1cnnc1)C
• InChI: InChI=1S/C21H20N6O/c1-16-4-3-5-20(10-16)27-13-17(11-24-27)12-25(2)21(28)18-6-8-19(9-7-18)26-14-22-23-15-26/h3-11,13-15H,12H2,1-2H3
• InChIKey: UGXWUZGXQUCART-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(4H-1,2,4-triazol-4-yl)benzamide
• IUPAC传统名: N-methyl-N-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}-4-(1,2,4-triazol-4-yl)benzamide
• 别名: N-methyl-N-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-(4H-1,2,4-triazol-4-yl)benzamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.3974967
• LogD (pH = 7.4): 2.397662
• Log P: 2.397664
• 摩尔折射率: 121.1099 cm^3
• 极化性: 41.48398 Å^3
• 极化表面积: 68.84 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: 1.9
• LOG S: -3.54
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5