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

• ChemBase编号: 548219
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(c(=O)n(c(c(c1)C)CC)C)C(=O)NC(c1n(ncc1)C)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)c1cc(C)c(n(c1=O)C)CC
• InChI: InChI=1S/C17H24N4O2/c1-6-13(15-8-9-18-21(15)5)19-16(22)12-10-11(3)14(7-2)20(4)17(12)23/h8-10,13H,6-7H2,1-5H3,(H,19,22)
• InChIKey: GJUURXGRWNVKPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.278749
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2238
• LogD (pH = 7.4): 1.2239008
• Log P: 1.2239026
• 摩尔折射率: 102.6966 cm^3
• 极化性: 34.04703 Å^3
• 极化表面积: 67.23 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: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.43
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5