5,6-dimethyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 625610
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(c(=O)[nH]c(c(c1)C)C)C(=O)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CC(NC(=O)c1cc(C)c([nH]c1=O)C)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C15H20N4O2/c1-8-5-13(15(21)17-11(8)4)14(20)16-9(2)6-12-7-10(3)18-19-12/h5,7,9H,6H2,1-4H3,(H,16,20)(H,17,21)(H,18,19)
• InChIKey: USYBDAOOZIACLG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 5,6-dimethyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2-oxo-1H-pyridine-3-carboxamide
• 别名: 5,6-dimethyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-2-oxo-1,2-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.003438
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.021509036
• LogD (pH = 7.4): 0.022723004
• Log P: 0.022835588
• 摩尔折射率: 82.9928 cm^3
• 极化性: 30.374418 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.39
• LOG S: -1.64
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4