8-fluoro-2-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 596266
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: c12nc(cc(c1cccc2F)O)CN(CCc1cn(nc1)C)C
• Canonical SMILES: CN(Cc1cc(O)c2c(n1)c(F)ccc2)CCc1cnn(c1)C
• InChI: InChI=1S/C17H19FN4O/c1-21(7-6-12-9-19-22(2)10-12)11-13-8-16(23)14-4-3-5-15(18)17(14)20-13/h3-5,8-10H,6-7,11H2,1-2H3,(H,20,23)
• InChIKey: VICIOERFNAWMNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-({methyl[2-(1-methylpyrazol-4-yl)ethyl]amino}methyl)quinolin-4-ol
• 别名: 8-fluoro-2-({methyl[2-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.004806
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4089567
• LogD (pH = 7.4): 2.0448043
• Log P: 2.4339
• 摩尔折射率: 98.4681 cm^3
• 极化性: 34.173088 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 2.37
• LOG S: -2.51
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5