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

• ChemBase编号: 626785
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c1(c2c([nH]c(=O)c1)ccc(c2)F)C(=O)NCc1n[nH]c(c1)C(C)(C)C
• Canonical SMILES: Fc1ccc2c(c1)c(cc(=O)[nH]2)C(=O)NCc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H19FN4O2/c1-18(2,3)15-7-11(22-23-15)9-20-17(25)13-8-16(24)21-14-5-4-10(19)6-12(13)14/h4-8H,9H2,1-3H3,(H,20,25)(H,21,24)(H,22,23)
• InChIKey: PBRJCRNDZUJWHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.339556
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.222734
• LogD (pH = 7.4): 2.2228494
• Log P: 2.2228513
• 摩尔折射率: 94.5349 cm^3
• 极化性: 34.423298 Å^3
• 极化表面积: 86.88 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: 3
• Log P: 1.99
• LOG S: -4.86
• 极化表面积: 90.64 Å^2
• 可自由旋转的化学键: 4