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

• ChemBase编号: 428726
• 分子式: C16H16N4O5
• 平均质量: 344.32204
• 单一同位素质量: 344.11206963
• SMILES: c12c(NC(=O)CC2c2cc(C(=O)OC)c(cc2)O)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)c1ccc(c(c1)C(=O)OC)O
• InChI: InChI=1S/C16H16N4O5/c1-17-15(23)13-12-8(6-11(22)18-14(12)20-19-13)7-3-4-10(21)9(5-7)16(24)25-2/h3-5,8,21H,6H2,1-2H3,(H,17,23)(H2,18,19,20,22)
• InChIKey: NMAVDFJEWYXCRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.745986
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): 1.138596
• LogD (pH = 7.4): 0.9834098
• Log P: 1.1409953
• 摩尔折射率: 89.3795 cm^3
• 极化性: 32.58048 Å^3
• 极化表面积: 133.41 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: 4
• Log P: 1.01
• LOG S: -2.58
• 极化表面积: 133.41 Å^2
• 可自由旋转的化学键: 4