N,6-dimethyl-4-oxo-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 505348
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(C(=O)N(Cc2cn(nc2)C(C)C)C)c(=O)cc([nH]c1)C
• Canonical SMILES: CN(C(=O)c1c[nH]c(cc1=O)C)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C15H20N4O2/c1-10(2)19-9-12(6-17-19)8-18(4)15(21)13-7-16-11(3)5-14(13)20/h5-7,9-10H,8H2,1-4H3,(H,16,20)
• InChIKey: OFEHVYIXTOODDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-4-oxo-N-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-[(1-isopropylpyrazol-4-yl)methyl]-N,6-dimethyl-4-oxo-1H-pyridine-3-carboxamide
• 别名: N-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N,6-dimethyl-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.1234455
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.62912256
• LogD (pH = 7.4): 0.6291844
• Log P: 0.6291931
• 摩尔折射率: 93.8088 cm^3
• 极化性: 30.371485 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: -1.02
• LOG S: -3.45
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3