3-({6-oxo-1-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}methyl)-2,3-dihydro-1,3-benzoxazol-2-one

• ChemBase ID: 339281
• Molecular Formular: C20H16N4O3
• Molecular Mass: 360.36604
• Monoisotopic Mass: 360.12224039
• SMILES: c12c(C(Cn3c(=O)oc4c3cccc4)CC(=O)N2)cnn1c1ccccc1
• Canonical SMILES: O=C1CC(Cn2c(=O)oc3c2cccc3)c2c(N1)n(nc2)c1ccccc1
• InChI: InChI=1S/C20H16N4O3/c25-18-10-13(12-23-16-8-4-5-9-17(16)27-20(23)26)15-11-21-24(19(15)22-18)14-6-2-1-3-7-14/h1-9,11,13H,10,12H2,(H,22,25)
• InChIKey: GSVPUAAVJWMCKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({6-oxo-1-phenyl-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl}methyl)-2,3-dihydro-1,3-benzoxazol-2-one
• IUPAC Traditional name: 3-({6-oxo-1-phenyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-4-yl}methyl)-1,3-benzoxazol-2-one
• Synonyms: 4-[(2-oxo-1,3-benzoxazol-3(2H)-yl)methyl]-1-phenyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.98703
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3342686
• LogD (pH = 7.4): 2.334291
• Log P: 2.3342924
• Molar Refractivity: 99.32 cm^3
• Polarizability: 37.815037 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.27
• LOG S: -3.76
• Polar Surface Area: 82.06 Å^2
• Rotatable Bonds: 3