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

• ChemBase ID: 786602
• Molecular Formular: C17H15N3O2
• Molecular Mass: 293.3199
• Monoisotopic Mass: 293.11642674
• SMILES: c12c(c(n[nH]2)c2occc2)C(CC(=O)N1)Cc1ccccc1
• Canonical SMILES: O=C1CC(Cc2ccccc2)c2c(N1)[nH]nc2c1ccco1
• InChI: InChI=1S/C17H15N3O2/c21-14-10-12(9-11-5-2-1-3-6-11)15-16(13-7-4-8-22-13)19-20-17(15)18-14/h1-8,12H,9-10H2,(H2,18,19,20,21)
• InChIKey: MFUMTXZNTYRTJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 2.8687632
• LogD (pH = 7.4): 2.8656871
• Log P: 2.868808
• Molar Refractivity: 83.5263 cm^3
• Polarizability: 32.392757 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.531146
• H Acceptors: 2

供应商提供(Chembridge)

• H Donor: 2
• Log P: 3.37
• LOG S: -4.22
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3