methyl 4-benzyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate

• ChemBase编号: 833238
• 分子式: C15H15N3O3
• 平均质量: 285.2979
• 单一同位素质量: 285.11134136
• SMILES: c12c(NC(=O)CC2Cc2ccccc2)[nH]nc1C(=O)OC
• Canonical SMILES: COC(=O)c1n[nH]c2c1C(CC(=O)N2)Cc1ccccc1
• InChI: InChI=1S/C15H15N3O3/c1-21-15(20)13-12-10(7-9-5-3-2-4-6-9)8-11(19)16-14(12)18-17-13/h2-6,10H,7-8H2,1H3,(H2,16,17,18,19)
• InChIKey: IJIADTSAAAEEPZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-benzyl-6-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• IUPAC传统名: methyl 4-benzyl-6-oxo-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxylate
• 别名: methyl 4-benzyl-6-oxo-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 8.026561
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9635543
• LogD (pH = 7.4): 1.8751954
• Log P: 1.9648129
• 摩尔折射率: 78.0245 cm^3
• 极化性: 29.029486 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: 2.14
• LOG S: -3.11
• 极化表面积: 84.08 Å^2
• 可自由旋转的化学键: 4