2-(morpholin-4-yl)-1-(4-{1H-pyrazolo[3,4-b]pyridin-1-yl}phenyl)ethan-1-ol

• ChemBase编号: 673382
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1(ncc2c1nccc2)c1ccc(C(CN2CCOCC2)O)cc1
• Canonical SMILES: OC(c1ccc(cc1)n1ncc2c1nccc2)CN1CCOCC1
• InChI: InChI=1S/C18H20N4O2/c23-17(13-21-8-10-24-11-9-21)14-3-5-16(6-4-14)22-18-15(12-20-22)2-1-7-19-18/h1-7,12,17,23H,8-11,13H2
• InChIKey: ZMOZZVHAGKZUNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(morpholin-4-yl)-1-(4-{1H-pyrazolo[3,4-b]pyridin-1-yl}phenyl)ethan-1-ol
• IUPAC传统名: 2-(morpholin-4-yl)-1-(4-{pyrazolo[3,4-b]pyridin-1-yl}phenyl)ethanol
• 别名: 2-morpholin-4-yl-1-[4-(1H-pyrazolo[3,4-b]pyridin-1-yl)phenyl]ethanol

理论计算性质

JChem

• Acid pKa: 14.152725
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09146688
• LogD (pH = 7.4): 1.2014511
• Log P: 1.3202932
• 摩尔折射率: 92.1228 cm^3
• 极化性: 36.507763 Å^3
• 极化表面积: 63.41 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: 1.85
• LOG S: -2.14
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 4