4-(furan-3-yl)-1-phenyl-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 503052
• 分子式: C19H19N3O2
• 平均质量: 321.37306
• 单一同位素质量: 321.14772686
• SMILES: c12c(n(nc1C(C)C)c1ccccc1)NC(=O)CC2c1cocc1
• Canonical SMILES: O=C1CC(c2cocc2)c2c(N1)n(nc2C(C)C)c1ccccc1
• InChI: InChI=1S/C19H19N3O2/c1-12(2)18-17-15(13-8-9-24-11-13)10-16(23)20-19(17)22(21-18)14-6-4-3-5-7-14/h3-9,11-12,15H,10H2,1-2H3,(H,20,23)
• InChIKey: NIMNNFAXOWQWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(furan-3-yl)-1-phenyl-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(furan-3-yl)-3-isopropyl-1-phenyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(3-furyl)-3-isopropyl-1-phenyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 12.946341
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.627572
• LogD (pH = 7.4): 3.6276865
• Log P: 3.6276894
• 摩尔折射率: 92.7508 cm^3
• 极化性: 35.293728 Å^3
• 极化表面积: 60.06 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: 3
• 质子供体: 1
• Log P: 3.69
• LOG S: -4.81
• 极化表面积: 60.06 Å^2
• 可自由旋转的化学键: 3