6-methyl-3-[1-(2-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one

• ChemBase编号: 667620
• 分子式: C20H17N5O
• 平均质量: 343.38188
• 单一同位素质量: 343.14331019
• SMILES: c1(nc(nn1c1cc(ncc1)C)c1ccccc1)c1c(=O)[nH]c(cc1)C
• Canonical SMILES: Cc1nccc(c1)n1nc(nc1c1ccc([nH]c1=O)C)c1ccccc1
• InChI: InChI=1S/C20H17N5O/c1-13-8-9-17(20(26)22-13)19-23-18(15-6-4-3-5-7-15)24-25(19)16-10-11-21-14(2)12-16/h3-12H,1-2H3,(H,22,26)
• InChIKey: MTPMEPSUNZOTQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-3-[1-(2-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-methyl-3-[2-(2-methylpyridin-4-yl)-5-phenyl-1,2,4-triazol-3-yl]-1H-pyridin-2-one
• 别名: 6-methyl-3-[1-(2-methylpyridin-4-yl)-3-phenyl-1H-1,2,4-triazol-5-yl]pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.304364
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7346183
• LogD (pH = 7.4): 2.584799
• Log P: 3.21432
• 摩尔折射率: 113.1752 cm^3
• 极化性: 38.7954 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -4.37
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 3