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

• ChemBase编号: 664038
• 分子式: C18H16N4O3
• 平均质量: 336.34464
• 单一同位素质量: 336.12224039
• SMILES: c12c(NC(=O)CC2c2c(ccc(c2)OC)O)[nH]nc1c1cnccc1
• Canonical SMILES: COc1ccc(c(c1)C1CC(=O)Nc2c1c(n[nH]2)c1cccnc1)O
• InChI: InChI=1S/C18H16N4O3/c1-25-11-4-5-14(23)12(7-11)13-8-15(24)20-18-16(13)17(21-22-18)10-3-2-6-19-9-10/h2-7,9,13,23H,8H2,1H3,(H2,20,21,22,24)
• InChIKey: HADFZUVVVRZIQA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.462913
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.6676171
• LogD (pH = 7.4): 1.6811604
• Log P: 1.6850836
• 摩尔折射率: 92.8216 cm^3
• 极化性: 35.894833 Å^3
• 极化表面积: 100.13 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: 5
• 质子供体: 3
• Log P: 1.78
• LOG S: -2.6
• 极化表面积: 100.13 Å^2
• 可自由旋转的化学键: 3