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

• ChemBase ID: 545481
• Molecular Formular: C15H13N5O
• Molecular Mass: 279.29662
• Monoisotopic Mass: 279.11201006
• SMILES: c12c(C(c3ncc[nH]3)CC(=O)N2)cnn1c1ccccc1
• Canonical SMILES: O=C1CC(c2ncc[nH]2)c2c(N1)n(nc2)c1ccccc1
• InChI: InChI=1S/C15H13N5O/c21-13-8-11(14-16-6-7-17-14)12-9-18-20(15(12)19-13)10-4-2-1-3-5-10/h1-7,9,11H,8H2,(H,16,17)(H,19,21)
• InChIKey: ZTUOAPORDZQLEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.547837
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.4029216
• LogD (pH = 7.4): 1.0805285
• Log P: 1.1156591
• Molar Refractivity: 78.8506 cm^3
• Polarizability: 29.802032 Å^3
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.91
• LOG S: -2.02
• Polar Surface Area: 75.6 Å^2
• Rotatable Bonds: 2