N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-1-methyl-1H-indazole-3-carboxamide

• ChemBase编号: 598839
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: c1(nn(c2c1cccc2)C)C(=O)Nn1c(=O)cc(cc1C)C
• Canonical SMILES: Cc1cc(C)n(c(=O)c1)NC(=O)c1nn(c2c1cccc2)C
• InChI: InChI=1S/C16H16N4O2/c1-10-8-11(2)20(14(21)9-10)18-16(22)15-12-6-4-5-7-13(12)19(3)17-15/h4-9H,1-3H3,(H,18,22)
• InChIKey: PEUDQHVLHLMOEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4,6-dimethyl-2-oxo-1,2-dihydropyridin-1-yl)-1-methyl-1H-indazole-3-carboxamide
• IUPAC传统名: N-(2,4-dimethyl-6-oxopyridin-1-yl)-1-methylindazole-3-carboxamide
• 别名: N-(4,6-dimethyl-2-oxopyridin-1(2H)-yl)-1-methyl-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.21248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.559609
• LogD (pH = 7.4): 1.5596033
• Log P: 1.5596092
• 摩尔折射率: 96.5419 cm^3
• 极化性: 32.131824 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.36
• LOG S: -2.52
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 2