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

• ChemBase编号: 595475
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)c1c[nH]c(=O)cc1
• Canonical SMILES: CCC(n1nc(cc1NC(=O)c1ccc(=O)[nH]c1)C)CC
• InChI: InChI=1S/C15H20N4O2/c1-4-12(5-2)19-13(8-10(3)18-19)17-15(21)11-6-7-14(20)16-9-11/h6-9,12H,4-5H2,1-3H3,(H,16,20)(H,17,21)
• InChIKey: IKPZUNPYNQYAPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.082736
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3525976
• LogD (pH = 7.4): 1.3530796
• Log P: 1.3531667
• 摩尔折射率: 93.2854 cm^3
• 极化性: 30.287237 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 0.89
• LOG S: -2.06
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5