8-fluoro-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]quinoline-2-carboxamide

• ChemBase编号: 426121
• 分子式: C22H19FN4O
• 平均质量: 374.4108632
• 单一同位素质量: 374.15428947
• SMILES: c1(n[nH]c(c1)c1ccccc1)C(N(C(=O)c1nc2c(F)cccc2cc1)C)C
• Canonical SMILES: CC(N(C(=O)c1ccc2c(n1)c(F)ccc2)C)c1n[nH]c(c1)c1ccccc1
• InChI: InChI=1S/C22H19FN4O/c1-14(19-13-20(26-25-19)15-7-4-3-5-8-15)27(2)22(28)18-12-11-16-9-6-10-17(23)21(16)24-18/h3-14H,1-2H3,(H,25,26)
• InChIKey: QUVJOTDKMXOMLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]quinoline-2-carboxamide
• IUPAC传统名: 8-fluoro-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]quinoline-2-carboxamide
• 别名: 8-fluoro-N-methyl-N-[1-(5-phenyl-1H-pyrazol-3-yl)ethyl]-2-quinolinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.472831
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.2035213
• LogD (pH = 7.4): 4.2035284
• Log P: 4.203565
• 摩尔折射率: 105.9809 cm^3
• 极化性: 42.31712 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 2.95
• LOG S: -4.45
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4