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

• ChemBase ID: 682704
• Molecular Formular: C17H21N3O
• Molecular Mass: 283.36814
• Monoisotopic Mass: 283.16846231
• SMILES: c12c(C(c3c(ccc(c3)C)C)CC(=O)N1)c([nH]n2)CCC
• Canonical SMILES: CCCc1[nH]nc2c1C(CC(=O)N2)c1cc(C)ccc1C
• InChI: InChI=1S/C17H21N3O/c1-4-5-14-16-13(9-15(21)18-17(16)20-19-14)12-8-10(2)6-7-11(12)3/h6-8,13H,4-5,9H2,1-3H3,(H2,18,19,20,21)
• InChIKey: RIRHCEUUKNCETC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.512213
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.0295434
• LogD (pH = 7.4): 4.0295463
• Log P: 4.0295787
• Molar Refractivity: 87.1875 cm^3
• Polarizability: 31.692865 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.01
• LOG S: -4.69
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 3