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

• ChemBase编号: 825123
• 分子式: C18H15N3O5
• 平均质量: 353.3288
• 单一同位素质量: 353.1011706
• SMILES: c12c(NC(=O)CC2c2cc3oc(=O)cc(c3cc2)C)[nH]nc1C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1C(CC(=O)N2)c1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C18H15N3O5/c1-8-5-14(23)26-12-6-9(3-4-10(8)12)11-7-13(22)19-17-15(11)16(20-21-17)18(24)25-2/h3-6,11H,7H2,1-2H3,(H2,19,20,21,22)
• InChIKey: JKHGARJEACRTSX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.9881325
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6283778
• LogD (pH = 7.4): 1.5327535
• Log P: 1.6297526
• 摩尔折射率: 93.1961 cm^3
• 极化性: 34.45179 Å^3
• 极化表面积: 110.38 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: 6
• 质子供体: 2
• Log P: 1.76
• LOG S: -2.26
• 极化表面积: 114.29 Å^2
• 可自由旋转的化学键: 3