ethyl 2-oxo-5-{6-oxo-1-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}-2,3-dihydro-1H-imidazole-4-carboxylate

• ChemBase编号: 764219
• 分子式: C18H17N5O4
• 平均质量: 367.35868
• 单一同位素质量: 367.12805405
• SMILES: c12c(C(c3c([nH]c(=O)[nH]3)C(=O)OCC)CC(=O)N2)cnn1c1ccccc1
• Canonical SMILES: CCOC(=O)c1[nH]c(=O)[nH]c1C1CC(=O)Nc2c1cnn2c1ccccc1
• InChI: InChI=1S/C18H17N5O4/c1-2-27-17(25)15-14(21-18(26)22-15)11-8-13(24)20-16-12(11)9-19-23(16)10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3,(H,20,24)(H2,21,22,26)
• InChIKey: BTQSBDMKPQICCP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.881212
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.97946227
• LogD (pH = 7.4): 0.9666185
• Log P: 0.97965103
• 摩尔折射率: 98.178 cm^3
• 极化性: 36.643696 Å^3
• 极化表面积: 114.35 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: 5
• 质子供体: 3
• Log P: 1.82
• LOG S: -3.43
• 极化表面积: 121.87 Å^2
• 可自由旋转的化学键: 5