N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxamide

• ChemBase编号: 830446
• 分子式: C16H15FN4O2
• 平均质量: 314.3143032
• 单一同位素质量: 314.11790396
• SMILES: [nH]1c(cc(=O)c2c1c(F)ccc2)C(=O)NCc1n(nc(c1)C)C
• Canonical SMILES: Cc1nn(c(c1)CNC(=O)c1cc(=O)c2c([nH]1)c(F)ccc2)C
• InChI: InChI=1S/C16H15FN4O2/c1-9-6-10(21(2)20-9)8-18-16(23)13-7-14(22)11-4-3-5-12(17)15(11)19-13/h3-7H,8H2,1-2H3,(H,18,23)(H,19,22)
• InChIKey: JNMGJWBICZBLJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-8-fluoro-4-oxo-1H-quinoline-2-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-8-fluoro-4-oxo-1,4-dihydroquinoline-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.3378263
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3338902
• LogD (pH = 7.4): 1.0317208
• Log P: 1.3406963
• 摩尔折射率: 97.2443 cm^3
• 极化性: 30.61561 Å^3
• 极化表面积: 76.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.06
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 3