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

• ChemBase ID: 840766
• Molecular Formular: C21H17N5O
• Molecular Mass: 355.39258
• Monoisotopic Mass: 355.14331019
• SMILES: c12c(n(nc1c1ccccc1)C)NC(=O)CC2c1nc2c(nc1)cccc2
• Canonical SMILES: O=C1CC(c2cnc3c(n2)cccc3)c2c(N1)n(C)nc2c1ccccc1
• InChI: InChI=1S/C21H17N5O/c1-26-21-19(20(25-26)13-7-3-2-4-8-13)14(11-18(27)24-21)17-12-22-15-9-5-6-10-16(15)23-17/h2-10,12,14H,11H2,1H3,(H,24,27)
• InChIKey: OSICQEGAHGIRKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.185934
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9432952
• LogD (pH = 7.4): 2.9433825
• Log P: 2.9433844
• Molar Refractivity: 112.7449 cm^3
• Polarizability: 41.200367 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.38
• LOG S: -3.83
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 2