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

• ChemBase编号: 527832
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: c12c(NC(=O)CC2Cc2ccccc2)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CC(=O)N2)Cc1ccccc1
• InChI: InChI=1S/C15H16N4O2/c1-16-15(21)13-12-10(7-9-5-3-2-4-6-9)8-11(20)17-14(12)19-18-13/h2-6,10H,7-8H2,1H3,(H,16,21)(H2,17,18,19,20)
• InChIKey: HAXUUQMPWSXLLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.7901196
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.2334847
• LogD (pH = 7.4): 1.0915785
• Log P: 1.2356523
• 摩尔折射率: 79.9743 cm^3
• 极化性: 29.271221 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 0.97
• LOG S: -2.1
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 3