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

• ChemBase编号: 854339
• 分子式: C21H18N4O2
• 平均质量: 358.39322
• 单一同位素质量: 358.14297584
• SMILES: c1(C(=O)NC(c2cn(nc2)c2ccccc2)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: O=c1[nH]c2ccccc2c(c1)C(=O)NC(c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C21H18N4O2/c1-14(15-12-22-25(13-15)16-7-3-2-4-8-16)23-21(27)18-11-20(26)24-19-10-6-5-9-17(18)19/h2-14H,1H3,(H,23,27)(H,24,26)
• InChIKey: RUYQIOUTGRWHQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.36557
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.7317996
• LogD (pH = 7.4): 2.731829
• Log P: 2.7318296
• 摩尔折射率: 105.3904 cm^3
• 极化性: 39.546196 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