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

• ChemBase编号: 758005
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: c12c(NC(=O)CC2/C(=C/c2ccccc2)/C)[nH]nc1C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1C(CC(=O)N2)/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C17H17N3O3/c1-10(8-11-6-4-3-5-7-11)12-9-13(21)18-16-14(12)15(19-20-16)17(22)23-2/h3-8,12H,9H2,1-2H3,(H2,18,19,20,21)/b10-8+
• InChIKey: DOCVEBCBVBEMAC-CSKARUKUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.991046
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3721554
• LogD (pH = 7.4): 2.2771
• Log P: 2.373521
• 摩尔折射率: 88.0241 cm^3
• 极化性: 32.52644 Å^3
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -3.83
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 4