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

• ChemBase ID: 456850
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c12c(nn(c1C)Cc1ccccc1)NC(=O)CC2c1oc(cc1)CC
• Canonical SMILES: CCc1ccc(o1)C1CC(=O)Nc2c1c(C)n(n2)Cc1ccccc1
• InChI: InChI=1S/C20H21N3O2/c1-3-15-9-10-17(25-15)16-11-18(24)21-20-19(16)13(2)23(22-20)12-14-7-5-4-6-8-14/h4-10,16H,3,11-12H2,1-2H3,(H,21,22,24)
• InChIKey: FKVYIUHPFNQUMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.496604
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.588146
• LogD (pH = 7.4): 3.5881371
• Log P: 3.5881705
• Molar Refractivity: 109.9503 cm^3
• Polarizability: 36.306866 Å^3
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.62
• LOG S: -4.74
• Polar Surface Area: 60.06 Å^2
• Rotatable Bonds: 4