(2-propoxy-5-{1H-pyrazolo[3,4-b]pyridin-1-yl}phenyl)methanol

• ChemBase编号: 531243
• 分子式: C16H17N3O2
• 平均质量: 283.32508
• 单一同位素质量: 283.1320768
• SMILES: n1(ncc2c1nccc2)c1cc(c(cc1)OCCC)CO
• Canonical SMILES: CCCOc1ccc(cc1CO)n1ncc2c1nccc2
• InChI: InChI=1S/C16H17N3O2/c1-2-8-21-15-6-5-14(9-13(15)11-20)19-16-12(10-18-19)4-3-7-17-16/h3-7,9-10,20H,2,8,11H2,1H3
• InChIKey: JROUVRDTSZUYDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-propoxy-5-{1H-pyrazolo[3,4-b]pyridin-1-yl}phenyl)methanol
• IUPAC传统名: (2-propoxy-5-{pyrazolo[3,4-b]pyridin-1-yl}phenyl)methanol
• 别名: [2-propoxy-5-(1H-pyrazolo[3,4-b]pyridin-1-yl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 14.680155
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1820343
• LogD (pH = 7.4): 2.182041
• Log P: 2.1820412
• 摩尔折射率: 81.0948 cm^3
• 极化性: 32.009594 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.75
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 5