ethyl 2-oxo-5-[6-oxo-1-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 596716
• 分子式: C17H23N5O4
• 平均质量: 361.39562
• 单一同位素质量: 361.17500424
• SMILES: c12c(C(c3c([nH]c(=O)[nH]3)C(=O)OCC)CC(=O)N2)cnn1C(CC)CC
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1C1CC(=O)Nc2c1cnn2C(CC)CC
• InChI: InChI=1S/C17H23N5O4/c1-4-9(5-2)22-15-11(8-18-22)10(7-12(23)19-15)13-14(16(24)26-6-3)21-17(25)20-13/h8-10H,4-7H2,1-3H3,(H,19,23)(H2,20,21,25)
• InChIKey: JQFNXMYYZOKPTP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-oxo-5-[6-oxo-1-(pentan-3-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]-2,3-dihydro-1H-imidazole-4-carboxylate
• IUPAC传统名: ethyl 2-oxo-5-[6-oxo-1-(pentan-3-yl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl]-1,3-dihydroimidazole-4-carboxylate
• 别名: ethyl 5-[1-(1-ethylpropyl)-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridin-4-yl]-2-oxo-2,3-dihydro-1H-imidazole-4-carboxylate

理论计算性质

JChem

• Acid pKa: 8.88131
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1399064
• LogD (pH = 7.4): 1.1270905
• Log P: 1.1401204
• 摩尔折射率: 106.9351 cm^3
• 极化性: 35.555893 Å^3
• 极化表面积: 114.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 1.78
• LOG S: -3.35
• 极化表面积: 121.87 Å^2
• 可自由旋转的化学键: 7