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

• ChemBase ID: 597910
• Molecular Formular: C13H13N3O2
• Molecular Mass: 243.26122
• Monoisotopic Mass: 243.10077667
• SMILES: c12c(NC(=O)CC1/C(=C/c1occc1)/C)n[nH]c2
• Canonical SMILES: O=C1Nc2n[nH]cc2C(C1)/C(=C/c1ccco1)/C
• InChI: InChI=1S/C13H13N3O2/c1-8(5-9-3-2-4-18-9)10-6-12(17)15-13-11(10)7-14-16-13/h2-5,7,10H,6H2,1H3,(H2,14,15,16,17)/b8-5+
• InChIKey: IDSZDQVERJIHIB-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.510539
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7495931
• LogD (pH = 7.4): 1.7495749
• Log P: 1.7496071
• Molar Refractivity: 69.8219 cm^3
• Polarizability: 24.965328 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: 1.68
• LOG S: -2.41
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 2