N-ethyl-4,6-dimethyl-2-oxo-N-[2-(1H-pyrazol-1-yl)ethyl]-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 850831
• 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(cc1C)C)C(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)c1c(C)cc([nH]c1=O)C)CCn1cccn1
• InChI: InChI=1S/C15H20N4O2/c1-4-18(8-9-19-7-5-6-16-19)15(21)13-11(2)10-12(3)17-14(13)20/h5-7,10H,4,8-9H2,1-3H3,(H,17,20)
• InChIKey: KFBRSQMBXSQBER-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.033951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2762033
• LogD (pH = 7.4): 0.27624634
• Log P: 0.2763374
• 摩尔折射率: 93.5773 cm^3
• 极化性: 30.453934 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: 0.3
• LOG S: -2.87
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 5