2-{4-[6-fluoro-4-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]-1H-pyrazol-1-yl}ethan-1-ol

• ChemBase编号: 381350
• 分子式: C20H22FN5O2
• 平均质量: 383.4193832
• 单一同位素质量: 383.17575319
• SMILES: c1(C(=O)N2CCN(CC2)C)c2c(nc(c3cn(nc3)CCO)c1)ccc(c2)F
• Canonical SMILES: OCCn1ncc(c1)c1nc2ccc(cc2c(c1)C(=O)N1CCN(CC1)C)F
• InChI: InChI=1S/C20H22FN5O2/c1-24-4-6-25(7-5-24)20(28)17-11-19(14-12-22-26(13-14)8-9-27)23-18-3-2-15(21)10-16(17)18/h2-3,10-13,27H,4-9H2,1H3
• InChIKey: FWOOWDJHIGKOBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[6-fluoro-4-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]-1H-pyrazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[6-fluoro-4-(4-methylpiperazine-1-carbonyl)quinolin-2-yl]pyrazol-1-yl}ethanol
• 别名: 2-(4-{6-fluoro-4-[(4-methylpiperazin-1-yl)carbonyl]quinolin-2-yl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.395922
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2510071
• LogD (pH = 7.4): 1.0633012
• Log P: 1.1895481
• 摩尔折射率: 115.0775 cm^3
• 极化性: 41.41836 Å^3
• 极化表面积: 74.49 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: 5
• 质子供体: 1
• Log P: 1.48
• LOG S: -3.26
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4