N-methyl-6-oxo-4-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide

• ChemBase编号: 781876
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c12c(NC(=O)CC2CCc2ccccc2)[nH]nc1C(=O)NC
• Canonical SMILES: CNC(=O)c1n[nH]c2c1C(CCc1ccccc1)CC(=O)N2
• InChI: InChI=1S/C16H18N4O2/c1-17-16(22)14-13-11(8-7-10-5-3-2-4-6-10)9-12(21)18-15(13)20-19-14/h2-6,11H,7-9H2,1H3,(H,17,22)(H2,18,19,20,21)
• InChIKey: OCMSURFLUAJCHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-6-oxo-4-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-6-oxo-4-(2-phenylethyl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• 别名: N-methyl-6-oxo-4-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 7.7929163
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.6780673
• LogD (pH = 7.4): 1.5369271
• Log P: 1.680221
• 摩尔折射率: 84.5753 cm^3
• 极化性: 31.033102 Å^3
• 极化表面积: 86.88 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: 3
• 质子供体: 3
• Log P: 1.5
• LOG S: -2.65
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 4