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

• ChemBase编号: 408558
• 分子式: C18H17N5O3
• 平均质量: 351.35928
• 单一同位素质量: 351.13313943
• SMILES: c12c(n[nH]c2c2ccccc2)NC(=O)CC1c1c(n[nH]c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1n[nH]cc1C1CC(=O)Nc2c1c([nH]n2)c1ccccc1
• InChI: InChI=1S/C18H17N5O3/c1-2-26-18(25)16-12(9-19-21-16)11-8-13(24)20-17-14(11)15(22-23-17)10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3,(H,19,21)(H2,20,22,23,24)
• InChIKey: MRJBJXCBSZXJJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.007321
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.253603
• LogD (pH = 7.4): 2.2525673
• Log P: 2.2536292
• 摩尔折射率: 97.9334 cm^3
• 极化性: 36.753727 Å^3
• 极化表面积: 112.76 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: 2.61
• LOG S: -3.99
• 极化表面积: 112.76 Å^2
• 可自由旋转的化学键: 5