6-(1H-indazol-5-yl)-5H,6H,7H-pyrrolo[3,4-b]pyridin-5-one

• ChemBase ID: 426353
• Molecular Formular: C14H10N4O
• Molecular Mass: 250.2554
• Monoisotopic Mass: 250.08546096
• SMILES: N1(C(=O)c2c(C1)nccc2)c1cc2c([nH]nc2)cc1
• Canonical SMILES: O=C1N(Cc2c1cccn2)c1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C14H10N4O/c19-14-11-2-1-5-15-13(11)8-18(14)10-3-4-12-9(6-10)7-16-17-12/h1-7H,8H2,(H,16,17)
• InChIKey: VNURUBVYJYZZKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.110076
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8668224
• LogD (pH = 7.4): 0.86727124
• Log P: 0.8672853
• Molar Refractivity: 70.598 cm^3
• Polarizability: 27.45711 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.71
• LOG S: -2.48
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 1