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

• ChemBase编号: 374963
• 分子式: C19H21FN4O2
• 平均质量: 356.3940432
• 单一同位素质量: 356.16485415
• SMILES: c1(c(=O)c2c([nH]c1)c(F)ccc2)C(=O)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: CN(C(=O)c1c[nH]c2c(c1=O)cccc2F)Cc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C19H21FN4O2/c1-19(2,3)15-8-11(22-23-15)10-24(4)18(26)13-9-21-16-12(17(13)25)6-5-7-14(16)20/h5-9H,10H2,1-4H3,(H,21,25)(H,22,23)
• InChIKey: YEYGYGPMWLODKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.060724
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.188089
• LogD (pH = 7.4): 2.7416954
• Log P: 3.1998494
• 摩尔折射率: 99.3964 cm^3
• 极化性: 36.184456 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: 3.19
• LOG S: -4.52
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 4