4-(quinoxalin-2-yl)-3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 521751
• Molecular Formular: C18H13N5OS
• Molecular Mass: 347.39372
• Monoisotopic Mass: 347.08408106
• SMILES: c12c(NC(=O)CC2c2nc3c(nc2)cccc3)[nH]nc1c1sccc1
• Canonical SMILES: O=C1CC(c2cnc3c(n2)cccc3)c2c(N1)[nH]nc2c1cccs1
• InChI: InChI=1S/C18H13N5OS/c24-15-8-10(13-9-19-11-4-1-2-5-12(11)20-13)16-17(14-6-3-7-25-14)22-23-18(16)21-15/h1-7,9-10H,8H2,(H2,21,22,23,24)
• InChIKey: USNTUDOFBHZXEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(quinoxalin-2-yl)-3-(thiophen-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(quinoxalin-2-yl)-3-(thiophen-2-yl)-1H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-quinoxalin-2-yl-3-(2-thienyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.830491
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.59661
• LogD (pH = 7.4): 2.5814242
• Log P: 2.5968564
• Molar Refractivity: 94.4188 cm^3
• Polarizability: 38.066257 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.88
• LOG S: -4.19
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 2