8-fluoro-2-({[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amino}methyl)quinolin-4-ol

• ChemBase编号: 465097
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: c12c(c(cc(n1)CNC(Cc1[nH]nc(c1)C)C)O)cccc2F
• Canonical SMILES: CC(Cc1[nH]nc(c1)C)NCc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C17H19FN4O/c1-10(6-12-7-11(2)21-22-12)19-9-13-8-16(23)14-4-3-5-15(18)17(14)20-13/h3-5,7-8,10,19H,6,9H2,1-2H3,(H,20,23)(H,21,22)
• InChIKey: PPUADYZIGCOYOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-({[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-({[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]amino}methyl)quinolin-4-ol
• 别名: 8-fluoro-2-({[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.979686
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.48795325
• LogD (pH = 7.4): 1.2329013
• Log P: 2.0458336
• 摩尔折射率: 86.9556 cm^3
• 极化性: 34.172413 Å^3
• 极化表面积: 73.83 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: 3
• Log P: 2.82
• LOG S: -2.89
• 极化表面积: 73.83 Å^2
• 可自由旋转的化学键: 5