3-(furan-2-yl)-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase编号: 784526
• 分子式: C19H17N3O4
• 平均质量: 351.35598
• 单一同位素质量: 351.12190604
• SMILES: c12c(c(n[nH]2)c2occc2)C(/C=C/c2cc(c(cc2)O)OC)CC(=O)N1
• Canonical SMILES: COc1cc(/C=C/C2CC(=O)Nc3c2c(n[nH]3)c2ccco2)ccc1O
• InChI: InChI=1S/C19H17N3O4/c1-25-15-9-11(5-7-13(15)23)4-6-12-10-16(24)20-19-17(12)18(21-22-19)14-3-2-8-26-14/h2-9,12,23H,10H2,1H3,(H2,20,21,22,24)/b6-4+
• InChIKey: JTYODOPKRRTKDH-GQCTYLIASA-N

名称和登记号

名称

• IUPAC标准名: 3-(furan-2-yl)-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 3-(furan-2-yl)-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)ethenyl]-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 3-(2-furyl)-4-[(E)-2-(4-hydroxy-3-methoxyphenyl)vinyl]-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

JChem

• Acid pKa: 9.378804
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.5728571
• LogD (pH = 7.4): 2.5684652
• Log P: 2.5729184
• 摩尔折射率: 97.688 cm^3
• 极化性: 37.191284 Å^3
• 极化表面积: 100.38 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: 3
• Log P: 2.77
• LOG S: -4.13
• 极化表面积: 100.38 Å^2
• 可自由旋转的化学键: 4