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

• ChemBase编号: 683258
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c(n(nc1C)CCO)C)CN(Cc1cc2c(nccc2)cc1)C
• Canonical SMILES: OCCn1nc(c(c1C)CN(Cc1ccc2c(c1)cccn2)C)C
• InChI: InChI=1S/C19H24N4O/c1-14-18(15(2)23(21-14)9-10-24)13-22(3)12-16-6-7-19-17(11-16)5-4-8-20-19/h4-8,11,24H,9-10,12-13H2,1-3H3
• InChIKey: JMJDMLSRFACBJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.4002285
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6688293
• LogD (pH = 7.4): 1.1139537
• Log P: 1.8654599
• 摩尔折射率: 108.0715 cm^3
• 极化性: 38.1634 Å^3
• 极化表面积: 54.18 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: 4
• 质子供体: 1
• Log P: 1.95
• LOG S: -2.22
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6