N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

• ChemBase编号: 411893
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1cc(=O)[nH]c(c1)CC)C
• Canonical SMILES: CCc1cc(cc(=O)[nH]1)C(=O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C16H22N4O2/c1-5-14-7-13(8-15(21)18-14)16(22)17-9-12(4)20-11(3)6-10(2)19-20/h6-8,12H,5,9H2,1-4H3,(H,17,22)(H,18,21)
• InChIKey: DPGVEWPEWYHULR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-2-ethyl-6-oxo-1H-pyridine-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-6-ethyl-2-oxo-1,2-dihydropyridine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 10.938043
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.56754094
• LogD (pH = 7.4): 0.5701851
• Log P: 0.57033175
• 摩尔折射率: 98.2589 cm^3
• 极化性: 32.13474 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: -2.17
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5