4-(3-hydroxy-6-methylpyridin-2-yl)-3-propyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 593595
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: c12c(C(c3nc(ccc3O)C)CC(=O)N1)c([nH]n2)CCC
• Canonical SMILES: CCCc1[nH]nc2c1C(CC(=O)N2)c1nc(C)ccc1O
• InChI: InChI=1S/C15H18N4O2/c1-3-4-10-13-9(7-12(21)17-15(13)19-18-10)14-11(20)6-5-8(2)16-14/h5-6,9,20H,3-4,7H2,1-2H3,(H2,17,18,19,21)
• InChIKey: DJRZLXLRUHFSKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-hydroxy-6-methylpyridin-2-yl)-3-propyl-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(3-hydroxy-6-methylpyridin-2-yl)-3-propyl-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(3-hydroxy-6-methylpyridin-2-yl)-3-propyl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 8.902666
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.6643413
• LogD (pH = 7.4): 1.728422
• Log P: 1.7427514
• 摩尔折射率: 81.1227 cm^3
• 极化性: 29.660345 Å^3
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 2.15
• LOG S: -3.12
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 3