methyl 4-(2-chloro-3,4-dimethoxyphenyl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate

• ChemBase编号: 563390
• 分子式: C16H16ClN3O5
• 平均质量: 365.76834
• 单一同位素质量: 365.07784831
• SMILES: c12c(NC(=O)CC2c2c(c(c(cc2)OC)OC)Cl)[nH]nc1C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1C(CC(=O)N2)c1ccc(c(c1Cl)OC)OC
• InChI: InChI=1S/C16H16ClN3O5/c1-23-9-5-4-7(12(17)14(9)24-2)8-6-10(21)18-15-11(8)13(19-20-15)16(22)25-3/h4-5,8H,6H2,1-3H3,(H2,18,19,20,21)
• InChIKey: PCIZUUHFYPHWHF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(2-chloro-3,4-dimethoxyphenyl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• IUPAC传统名: methyl 4-(2-chloro-3,4-dimethoxyphenyl)-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• 别名: methyl 4-(2-chloro-3,4-dimethoxyphenyl)-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 7.9876823
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.8075701
• LogD (pH = 7.4): 1.7118577
• Log P: 1.8089464
• 摩尔折射率: 91.1547 cm^3
• 极化性: 34.250862 Å^3
• 极化表面积: 102.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.2
• LOG S: -3.03
• 极化表面积: 102.54 Å^2
• 可自由旋转的化学键: 5