6-fluoro-N-methyl-2-oxo-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide

• ChemBase编号: 580395
• 分子式: C21H19FN4O2
• 平均质量: 378.3995632
• 单一同位素质量: 378.14920409
• SMILES: C1(C(=O)N(Cc2cc(n[nH]2)c2ccccc2)C)c2c(NC(=O)C1)ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)N(Cc1[nH]nc(c1)c1ccccc1)C)F
• InChI: InChI=1S/C21H19FN4O2/c1-26(12-15-10-19(25-24-15)13-5-3-2-4-6-13)21(28)17-11-20(27)23-18-8-7-14(22)9-16(17)18/h2-10,17H,11-12H2,1H3,(H,23,27)(H,24,25)
• InChIKey: GPYFVVOOXAMHII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-methyl-2-oxo-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,3,4-tetrahydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-methyl-2-oxo-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
• 别名: 6-fluoro-N-methyl-2-oxo-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,3,4-tetrahydro-4-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.713624
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5040793
• LogD (pH = 7.4): 2.504207
• Log P: 2.5042088
• 摩尔折射率: 105.1995 cm^3
• 极化性: 40.048035 Å^3
• 极化表面积: 78.09 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: 2.15
• LOG S: -3.79
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 4