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

• ChemBase ID: 656714
• Molecular Formular: C14H9F2N3O5
• Molecular Mass: 337.2351664
• Monoisotopic Mass: 337.05102684
• SMILES: c12c(NC(=O)CC2c2cc3OC(Oc3cc2)(F)F)[nH]nc1C(=O)O
• Canonical SMILES: O=C1CC(c2ccc3c(c2)OC(O3)(F)F)c2c(N1)[nH]nc2C(=O)O
• InChI: InChI=1S/C14H9F2N3O5/c15-14(16)23-7-2-1-5(3-8(7)24-14)6-4-9(20)17-12-10(6)11(13(21)22)18-19-12/h1-3,6H,4H2,(H,21,22)(H2,17,18,19,20)
• InChIKey: RDXXASMAIMPCIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.125877
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.043078437
• LogD (pH = 7.4): -1.0670125
• Log P: 2.390328
• Molar Refractivity: 72.4912 cm^3
• Polarizability: 27.416777 Å^3
• Polar Surface Area: 113.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 3.3
• LOG S: -2.83
• Polar Surface Area: 113.54 Å^2
• Rotatable Bonds: 2