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

• ChemBase编号: 476152
• 分子式: C21H21N3O4
• 平均质量: 379.40914
• 单一同位素质量: 379.15320617
• SMILES: c12c(C(c3c(ccc(c3)OC)O)CC(=O)N2)cnn1Cc1c(OC)cccc1
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)Nc2c1cnn2Cc1ccccc1OC)O
• InChI: InChI=1S/C21H21N3O4/c1-27-14-7-8-18(25)16(9-14)15-10-20(26)23-21-17(15)11-22-24(21)12-13-5-3-4-6-19(13)28-2/h3-9,11,15,25H,10,12H2,1-2H3,(H,23,26)
• InChIKey: REVWWJAZHYXFAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-hydroxy-5-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC传统名: 4-(2-hydroxy-5-methoxyphenyl)-1-[(2-methoxyphenyl)methyl]-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• 别名: 4-(2-hydroxy-5-methoxyphenyl)-1-(2-methoxybenzyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 2.29
• LOG S: -3.35
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5

JChem

• LogD (pH = 5.5): 2.560084
• LogD (pH = 7.4): 2.5579815
• Log P: 2.5601583
• 摩尔折射率: 116.5061 cm^3
• 极化性: 39.72742 Å^3
• 极化表面积: 85.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.696519
• 质子受体: 5
• 质子供体: 2