2-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2-dihydroquinoline-3-carboxamide

• ChemBase编号: 341005
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(c(=O)[nH]c2c(c1)cccc2)C(=O)NCCc1cn(nc1)c1ccccc1
• Canonical SMILES: O=C(c1cc2ccccc2[nH]c1=O)NCCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C21H18N4O2/c26-20(18-12-16-6-4-5-9-19(16)24-21(18)27)22-11-10-15-13-23-25(14-15)17-7-2-1-3-8-17/h1-9,12-14H,10-11H2,(H,22,26)(H,24,27)
• InChIKey: TXXCXMYGDFWKSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2-dihydroquinoline-3-carboxamide
• IUPAC传统名: 2-oxo-N-[2-(1-phenylpyrazol-4-yl)ethyl]-1H-quinoline-3-carboxamide
• 别名: 2-oxo-N-[2-(1-phenyl-1H-pyrazol-4-yl)ethyl]-1,2-dihydroquinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.772786
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7000318
• LogD (pH = 7.4): 2.7000694
• Log P: 2.7000718
• 摩尔折射率: 105.8017 cm^3
• 极化性: 39.55384 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: 2.04
• LOG S: -3.56
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5