2-oxo-N-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 516484
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(C(=O)NC(c2c(n3nccc3)cccc2)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CC(c1ccccc1n1cccn1)NC(=O)c1cc(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C21H18N4O2/c1-14(15-7-3-5-10-19(15)25-12-6-11-22-25)23-21(27)17-13-20(26)24-18-9-4-2-8-16(17)18/h2-14H,1H3,(H,23,27)(H,24,26)
• InChIKey: QJXDLVAYTGZYLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.36577
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7317727
• LogD (pH = 7.4): 2.7318285
• Log P: 2.7318296
• 摩尔折射率: 105.3904 cm^3
• 极化性: 39.54703 Å^3
• 极化表面积: 76.02 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: 2
• Log P: 2.24
• LOG S: -3.73
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4