N-[(4-methylphenyl)(pyridin-4-yl)methyl]-4-(4H-1,2,4-triazol-4-yl)benzamide

• ChemBase编号: 639485
• 分子式: C22H19N5O
• 平均质量: 369.41916
• 单一同位素质量: 369.15896025
• SMILES: n1(cnnc1)c1ccc(C(=O)NC(c2ccc(cc2)C)c2ccncc2)cc1
• Canonical SMILES: Cc1ccc(cc1)C(c1ccncc1)NC(=O)c1ccc(cc1)n1cnnc1
• InChI: InChI=1S/C22H19N5O/c1-16-2-4-17(5-3-16)21(18-10-12-23-13-11-18)26-22(28)19-6-8-20(9-7-19)27-14-24-25-15-27/h2-15,21H,1H3,(H,26,28)
• InChIKey: KMTQELCXKDWIBH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.448443
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5483198
• LogD (pH = 7.4): 2.653173
• Log P: 2.6547372
• 摩尔折射率: 119.9774 cm^3
• 极化性: 41.259377 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 1.87
• LOG S: -2.19
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5