methyl 2-hydroxy-5-[6-oxo-3-(pyridin-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]benzoate

• ChemBase编号: 716475
• 分子式: C19H16N4O4
• 平均质量: 364.35474
• 单一同位素质量: 364.11715501
• SMILES: c12c(NC(=O)CC2c2cc(C(=O)OC)c(cc2)O)[nH]nc1c1cnccc1
• Canonical SMILES: COC(=O)c1cc(ccc1O)C1CC(=O)Nc2c1c(n[nH]2)c1cccnc1
• InChI: InChI=1S/C19H16N4O4/c1-27-19(26)13-7-10(4-5-14(13)24)12-8-15(25)21-18-16(12)17(22-23-18)11-3-2-6-20-9-11/h2-7,9,12,24H,8H2,1H3,(H2,21,22,23,25)
• InChIKey: ICWBZLOIMPJCDK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.456259
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.478763
• LogD (pH = 7.4): 2.4922562
• Log P: 2.4962318
• 摩尔折射率: 98.3837 cm^3
• 极化性: 37.81102 Å^3
• 极化表面积: 117.2 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: 6
• 质子供体: 3
• Log P: 2.75
• LOG S: -3.62
• 极化表面积: 117.2 Å^2
• 可自由旋转的化学键: 4