6-oxo-4-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridine-3-carboxylic acid

• ChemBase ID: 652872
• Molecular Formular: C15H15N3O3
• Molecular Mass: 285.2979
• Monoisotopic Mass: 285.11134136
• SMILES: c12c(NC(=O)CC2CCc2ccccc2)[nH]nc1C(=O)O
• Canonical SMILES: O=C1CC(CCc2ccccc2)c2c(N1)[nH]nc2C(=O)O
• InChI: InChI=1S/C15H15N3O3/c19-11-8-10(7-6-9-4-2-1-3-5-9)12-13(15(20)21)17-18-14(12)16-11/h1-5,10H,6-8H2,(H,20,21)(H2,16,17,18,19)
• InChIKey: FAVZZLPTQKIQGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.130083
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.07988365
• LogD (pH = 7.4): -1.1932454
• Log P: 2.2634876
• Molar Refractivity: 77.8564 cm^3
• Polarizability: 28.710882 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.42
• LOG S: -3.35
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 4