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

• ChemBase编号: 683123
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c12c(n(nc1C(C)C)c1ccccc1)NC(=O)CC2c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)C1CC(=O)Nc2c1c(nn2c1ccccc1)C(C)C
• InChI: InChI=1S/C20H21N3O3/c1-12(2)19-18-15(16-9-8-14(11-24)26-16)10-17(25)21-20(18)23(22-19)13-6-4-3-5-7-13/h3-9,12,15,24H,10-11H2,1-2H3,(H,21,25)
• InChIKey: IOQUCVWMXVAZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(hydroxymethyl)furan-2-yl]-1-phenyl-3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-[5-(hydroxymethyl)furan-2-yl]-3-isopropyl-1-phenyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-[5-(hydroxymethyl)-2-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: 12.869003
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.6222737
• LogD (pH = 7.4): 2.6223853
• Log P: 2.622388
• 摩尔折射率: 99.3987 cm^3
• 极化性: 37.75331 Å^3
• 极化表面积: 80.29 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: 4
• 质子供体: 2
• Log P: 2.65
• LOG S: -4.25
• 极化表面积: 80.29 Å^2
• 可自由旋转的化学键: 4