N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 793313
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: c1(C(=O)NC(Cc2[nH]nc(c2)C)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C17H18N4O2/c1-10(7-12-8-11(2)20-21-12)18-17(23)14-9-16(22)19-15-6-4-3-5-13(14)15/h3-6,8-10H,7H2,1-2H3,(H,18,23)(H,19,22)(H,20,21)
• InChIKey: MCHIXOBRGZQOMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]-2-oxo-1,2-dihydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.355035
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.0602007
• LogD (pH = 7.4): 1.061509
• Log P: 1.0615262
• 摩尔折射率: 90.0505 cm^3
• 极化性: 32.88747 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 1.05
• LOG S: -2.36
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4