N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-7-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

• ChemBase编号: 331070
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: n1(nc(cc1C)C)C(CNC(=O)c1c2c([nH]c(=O)c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)cc2C(=O)NCC(n1nc(cc1C)C)C
• InChI: InChI=1S/C18H19FN4O2/c1-10-6-11(2)23(22-10)12(3)9-20-18(25)15-8-17(24)21-16-7-13(19)4-5-14(15)16/h4-8,12H,9H2,1-3H3,(H,20,25)(H,21,24)
• InChIKey: XGHIPEFAFRGJQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-7-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)propyl]-7-fluoro-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-7-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.973158
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.6219635
• LogD (pH = 7.4): 1.624716
• Log P: 1.6247524
• 摩尔折射率: 105.3661 cm^3
• 极化性: 34.34915 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: 2.05
• LOG S: -3.45
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 4