methyl 4-methoxy-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

• ChemBase编号: 87520
• 分子式: C11H13N3O3
• 平均质量: 235.23922
• 单一同位素质量: 235.09569129
• SMILES: n1c(c2c(ncc(c2OC)C(=O)OC)n1C)C
• Canonical SMILES: COC(=O)c1cnc2c(c1OC)c(C)nn2C
• InChI: InChI=1S/C11H13N3O3/c1-6-8-9(16-3)7(11(15)17-4)5-12-10(8)14(2)13-6/h5H,1-4H3
• InChIKey: DLYCSEPLRFHSOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methoxy-1,3-dimethyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
• IUPAC传统名: methyl 4-methoxy-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
• 别名: Methyl 1,3-dimethyl-4-methoxy-1H-pyrazolo[3,4-b]pyridine-5-carboxylate

登记号

• MDL号: MFCD00174306
• PubChem SID: 162074560
• PubChem CID: 2736871

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.54683125
• LogD (pH = 7.4): 0.5469478
• Log P: 0.54694927
• 摩尔折射率: 72.1648 cm^3
• 极化性: 23.594578 Å^3
• 极化表面积: 66.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true