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

• ChemBase ID: 635485
• Molecular Formular: C15H16N4O2
• Molecular Mass: 284.31314
• Monoisotopic Mass: 284.12732577
• SMILES: N1(C(=O)c2c(C1)nccc2)Cc1nc(on1)C1CCCC1
• Canonical SMILES: O=C1N(Cc2noc(n2)C2CCCC2)Cc2c1cccn2
• InChI: InChI=1S/C15H16N4O2/c20-15-11-6-3-7-16-12(11)8-19(15)9-13-17-14(21-18-13)10-4-1-2-5-10/h3,6-7,10H,1-2,4-5,8-9H2
• InChIKey: TVYMHEDEVAOWGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.956625
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6847292
• LogD (pH = 7.4): 1.6853087
• Log P: 1.6853162
• Molar Refractivity: 76.5866 cm^3
• Polarizability: 28.370527 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: 0.77
• LOG S: -1.93
• Polar Surface Area: 72.12 Å^2
• Rotatable Bonds: 3