2-({[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]amino}methyl)-6-fluoroquinolin-4-ol

• ChemBase编号: 337100
• 分子式: C16H17FN4O
• 平均质量: 300.3307832
• 单一同位素质量: 300.1386394
• SMILES: n1(nc(cc1CNCc1nc2c(c(c1)O)cc(cc2)F)C)C
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCc1cc(nn1C)C
• InChI: InChI=1S/C16H17FN4O/c1-10-5-13(21(2)20-10)9-18-8-12-7-16(22)14-6-11(17)3-4-15(14)19-12/h3-7,18H,8-9H2,1-2H3,(H,19,22)
• InChIKey: WJDHMIHVGVZHPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]amino}methyl)-6-fluoroquinolin-4-ol
• IUPAC传统名: 2-({[(2,5-dimethylpyrazol-3-yl)methyl]amino}methyl)-6-fluoroquinolin-4-ol
• 别名: 2-({[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]amino}methyl)-6-fluoroquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.947318
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.58523685
• LogD (pH = 7.4): 1.7284852
• Log P: 1.8135623
• 摩尔折射率: 92.8874 cm^3
• 极化性: 32.321148 Å^3
• 极化表面积: 62.97 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: 4
• 质子供体: 2
• Log P: 2.14
• LOG S: -2.21
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 4