2-[4-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)-3-methyl-1H-pyrazol-1-yl]ethan-1-ol

• ChemBase编号: 849708
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c(nn(c1)CCO)C)CN(Cc1c2c(nccc2)c(cc1)OC)C
• Canonical SMILES: OCCn1cc(c(n1)C)CN(Cc1ccc(c2c1cccn2)OC)C
• InChI: InChI=1S/C19H24N4O2/c1-14-16(13-23(21-14)9-10-24)12-22(2)11-15-6-7-18(25-3)19-17(15)5-4-8-20-19/h4-8,13,24H,9-12H2,1-3H3
• InChIKey: XEWPYWKDFUEBRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)-3-methyl-1H-pyrazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[4-({[(8-methoxyquinolin-5-yl)methyl](methyl)amino}methyl)-3-methylpyrazol-1-yl]ethanol
• 别名: 2-(4-{[[(8-methoxyquinolin-5-yl)methyl](methyl)amino]methyl}-3-methyl-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2004218
• LogD (pH = 7.4): 0.5719704
• Log P: 1.5082273
• 摩尔折射率: 109.385 cm^3
• 极化性: 38.902153 Å^3
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.25
• LOG S: -1.74
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7