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

• ChemBase ID: 539369
• Molecular Formular: C16H16N6O
• Molecular Mass: 308.33784
• Monoisotopic Mass: 308.13855916
• SMILES: c12c(n[nH]c2c2ccccc2)NC(=O)CC1c1ncnn1CC
• Canonical SMILES: CCn1ncnc1C1CC(=O)Nc2c1c([nH]n2)c1ccccc1
• InChI: InChI=1S/C16H16N6O/c1-2-22-16(17-9-18-22)11-8-12(23)19-15-13(11)14(20-21-15)10-6-4-3-5-7-10/h3-7,9,11H,2,8H2,1H3,(H2,19,20,21,23)
• InChIKey: DBQZBHKLDCXPTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.281912
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6229577
• LogD (pH = 7.4): 1.6229804
• Log P: 1.623036
• Molar Refractivity: 100.1215 cm^3
• Polarizability: 33.188168 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.73
• LOG S: -2.93
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 3