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

• ChemBase编号: 725432
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c12c(n[nH]c1c1ccccc1)NC(=O)CC2/C=C/c1cc(c(cc1)O)OC
• Canonical SMILES: COc1cc(/C=C/C2CC(=O)Nc3c2c([nH]n3)c2ccccc2)ccc1O
• InChI: InChI=1S/C21H19N3O3/c1-27-17-11-13(8-10-16(17)25)7-9-15-12-18(26)22-21-19(15)20(23-24-21)14-5-3-2-4-6-14/h2-11,15,25H,12H2,1H3,(H2,22,23,24,26)/b9-7+
• InChIKey: UHRKNFDJGLLDFO-VQHVLOKHSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.978825
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.5519621
• LogD (pH = 7.4): 3.5508542
• Log P: 3.551989
• 摩尔折射率: 106.6068 cm^3
• 极化性: 40.305134 Å^3
• 极化表面积: 87.24 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: 3
• Log P: 3.39
• LOG S: -4.73
• 极化表面积: 87.24 Å^2
• 可自由旋转的化学键: 4