6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 828613
• Molecular Formular: C16H12N4O2
• Molecular Mass: 292.29208
• Monoisotopic Mass: 292.09602564
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1oc(nn1)c1ccccc1
• Canonical SMILES: O=C1N(Cc2nnc(o2)c2ccccc2)Cc2c1cccn2
• InChI: InChI=1S/C16H12N4O2/c21-16-12-7-4-8-17-13(12)9-20(16)10-14-18-19-15(22-14)11-5-2-1-3-6-11/h1-8H,9-10H2
• InChIKey: UJFHGGXEGUKJKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one
• IUPAC Traditional name: 6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
• Synonyms: 6-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.954848
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6895311
• LogD (pH = 7.4): 0.6901071
• Log P: 0.69011456
• Molar Refractivity: 90.7721 cm^3
• Polarizability: 30.204744 Å^3
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.01
• LOG S: -2.63
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3