4-(quinoxalin-2-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 359935
• Molecular Formular: C14H11N5O
• Molecular Mass: 265.27004
• Monoisotopic Mass: 265.09636
• SMILES: c12c(NC(=O)CC1c1nc3c(nc1)cccc3)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C14H11N5O/c20-13-5-8(9-6-16-19-14(9)18-13)12-7-15-10-3-1-2-4-11(10)17-12/h1-4,6-8H,5H2,(H2,16,18,19,20)
• InChIKey: FXLMJHXOKVRZFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(quinoxalin-2-yl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(quinoxalin-2-yl)-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-quinoxalin-2-yl-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.504001
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2917542
• LogD (pH = 7.4): 1.291766
• Log P: 1.2917992
• Molar Refractivity: 73.8249 cm^3
• Polarizability: 28.44403 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.88
• LOG S: -1.88
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 1