6-fluoro-2-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 680823
• 分子式: C20H17FN4O2
• 平均质量: 364.3729832
• 单一同位素质量: 364.13355402
• SMILES: c12C(C(=O)NCc3ccc(n4nccc4)cc3)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCc1ccc(cc1)n1cccn1)F
• InChI: InChI=1S/C20H17FN4O2/c21-14-4-7-18-16(10-14)17(11-19(26)24-18)20(27)22-12-13-2-5-15(6-3-13)25-9-1-8-23-25/h1-10,17H,11-12H2,(H,22,27)(H,24,26)
• InChIKey: YODJJOWKGJYYPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-oxo-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-2-oxo-N-{[4-(pyrazol-1-yl)phenyl]methyl}-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-2-oxo-N-[4-(1H-pyrazol-1-yl)benzyl]-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.816981
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1090333
• LogD (pH = 7.4): 2.1090896
• Log P: 2.1090903
• 摩尔折射率: 100.3354 cm^3
• 极化性: 37.54247 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: 1.75
• LOG S: -3.35
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 4