ethyl 4-[3-(methylcarbamoyl)-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]-1H-pyrazole-3-carboxylate

• ChemBase编号: 682531
• 分子式: C14H16N6O4
• 平均质量: 332.31464
• 单一同位素质量: 332.12330302
• SMILES: c12c(NC(=O)CC2c2c(n[nH]c2)C(=O)OCC)[nH]nc1C(=O)NC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1C1CC(=O)Nc2c1c(n[nH]2)C(=O)NC
• InChI: InChI=1S/C14H16N6O4/c1-3-24-14(23)10-7(5-16-18-10)6-4-8(21)17-12-9(6)11(19-20-12)13(22)15-2/h5-6H,3-4H2,1-2H3,(H,15,22)(H,16,18)(H2,17,19,20,21)
• InChIKey: ZFATZEZHNFASJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.36098734
• LogD (pH = 7.4): -0.5152964
• Log P: -0.35859716
• 摩尔折射率: 85.4626 cm^3
• 极化性: 30.695448 Å^3
• 极化表面积: 141.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 7.747612

Provided by Chembridge

• 质子受体: 6
• 质子供体: 4
• Log P: -0.41
• LOG S: -2.58
• 极化表面积: 141.86 Å^2
• 可自由旋转的化学键: 5