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

• ChemBase编号: 354006
• 分子式: C17H19FN4O2
• 平均质量: 330.3567632
• 单一同位素质量: 330.14920409
• SMILES: c12C(C(=O)NCCCc3cn(nc3)C)CC(=O)Nc1ccc(c2)F
• Canonical SMILES: O=C1Nc2ccc(cc2C(C1)C(=O)NCCCc1cnn(c1)C)F
• InChI: InChI=1S/C17H19FN4O2/c1-22-10-11(9-20-22)3-2-6-19-17(24)14-8-16(23)21-15-5-4-12(18)7-13(14)15/h4-5,7,9-10,14H,2-3,6,8H2,1H3,(H,19,24)(H,21,23)
• InChIKey: DWUBJKWPWZSWAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.840356
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1842579
• LogD (pH = 7.4): 1.1843604
• Log P: 1.1843618
• 摩尔折射率: 100.2331 cm^3
• 极化性: 32.77482 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: 0.61
• LOG S: -2.13
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 5