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

• ChemBase编号: 561531
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(n(nc(c1)C)C(CC)CC)NC(=O)c1c2c([nH]c(=O)c1)ccc(c2)F
• Canonical SMILES: CCC(n1nc(cc1NC(=O)c1cc(=O)[nH]c2c1cc(F)cc2)C)CC
• InChI: InChI=1S/C19H21FN4O2/c1-4-13(5-2)24-17(8-11(3)23-24)22-19(26)15-10-18(25)21-16-7-6-12(20)9-14(15)16/h6-10,13H,4-5H2,1-3H3,(H,21,25)(H,22,26)
• InChIKey: DASYQBSHKIBENZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-N-[3-methyl-1-(pentan-3-yl)-1H-pyrazol-5-yl]-2-oxo-1,2-dihydroquinoline-4-carboxamide
• IUPAC传统名: 6-fluoro-N-[5-methyl-2-(pentan-3-yl)pyrazol-3-yl]-2-oxo-1H-quinoline-4-carboxamide
• 别名: N-[1-(1-ethylpropyl)-3-methyl-1H-pyrazol-5-yl]-6-fluoro-2-oxo-1,2-dihydroquinoline-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.15897
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1316144
• LogD (pH = 7.4): 3.1321745
• Log P: 3.1321824
• 摩尔折射率: 110.7357 cm^3
• 极化性: 36.17099 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: 2.44
• LOG S: -3.88
• 极化表面积: 79.78 Å^2
• 可自由旋转的化学键: 5