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

• ChemBase ID: 781876
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-6-oxo-4-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-6-oxo-4-(2-phenylethyl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridine-3-carboxamide
• Synonyms: N-methyl-6-oxo-4-(2-phenylethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-b]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7929163
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.6780673
• LogD (pH = 7.4): 1.5369271
• Log P: 1.680221
• Molar Refractivity: 84.5753 cm^3
• Polarizability: 31.033102 Å^3
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.5
• LOG S: -2.65
• Polar Surface Area: 86.88 Å^2
• Rotatable Bonds: 4