7-fluoro-2-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 629955
• 分子式: C18H13FN4O2S
• 平均质量: 368.3848232
• 单一同位素质量: 368.0743249
• SMILES: c1(c2c([nH]c(=O)c1)cc(cc2)F)C(=O)NCc1c(n[nH]c1)c1sccc1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C18H13FN4O2S/c19-11-3-4-12-13(7-16(24)22-14(12)6-11)18(25)20-8-10-9-21-23-17(10)15-2-1-5-26-15/h1-7,9H,8H2,(H,20,25)(H,21,23)(H,22,24)
• InChIKey: QFZYPUNZEZMZML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-fluoro-2-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 7-fluoro-2-oxo-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}-1H-quinoline-4-carboxamide
• 别名: 7-fluoro-2-oxo-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.91587
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.4865215
• LogD (pH = 7.4): 2.4865441
• Log P: 2.4865458
• 摩尔折射率: 98.1678 cm^3
• 极化性: 36.740116 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: 2.27
• LOG S: -3.82
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4