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

• ChemBase ID: 665590
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: c12c(NC(=O)CC1c1oc(cc1)CC)n[nH]c2
• Canonical SMILES: CCc1ccc(o1)C1CC(=O)Nc2c1c[nH]n2
• InChI: InChI=1S/C12H13N3O2/c1-2-7-3-4-10(17-7)8-5-11(16)14-12-9(8)6-13-15-12/h3-4,6,8H,2,5H2,1H3,(H2,13,14,15,16)
• InChIKey: AKBZTOWZGITEGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.502535
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.5404466
• LogD (pH = 7.4): 1.5404273
• Log P: 1.5404601
• Molar Refractivity: 64.972 cm^3
• Polarizability: 23.228695 Å^3
• Polar Surface Area: 70.92 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: 1.94
• LOG S: -2.54
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 2