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

• ChemBase编号: 554100
• 分子式: C19H23FN4O2
• 平均质量: 358.4099232
• 单一同位素质量: 358.18050422
• SMILES: c1(c(n(nc1C)C)C)CN(Cc1nc2c(c(c1)O)cccc2F)CCO
• Canonical SMILES: OCCN(Cc1c(C)nn(c1C)C)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C19H23FN4O2/c1-12-16(13(2)23(3)22-12)11-24(7-8-25)10-14-9-18(26)15-5-4-6-17(20)19(15)21-14/h4-6,9,25H,7-8,10-11H2,1-3H3,(H,21,26)
• InChIKey: MSCOPWWIJSPUEN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.967791
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.9540238
• LogD (pH = 7.4): 1.7526244
• Log P: 1.7860684
• 摩尔折射率: 109.7466 cm^3
• 极化性: 38.396526 Å^3
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.94
• LOG S: -3.32
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 6