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

• ChemBase ID: 497678
• Molecular Formular: C19H18N4O2
• Molecular Mass: 334.37182
• Monoisotopic Mass: 334.14297584
• SMILES: c12c(n(nc1c1cnccc1)C)NC(=O)CC2/C(=C/c1occc1)/C
• Canonical SMILES: O=C1CC(/C(=C/c2ccco2)/C)c2c(N1)n(C)nc2c1cccnc1
• InChI: InChI=1S/C19H18N4O2/c1-12(9-14-6-4-8-25-14)15-10-16(24)21-19-17(15)18(22-23(19)2)13-5-3-7-20-11-13/h3-9,11,15H,10H2,1-2H3,(H,21,24)/b12-9+
• InChIKey: SNWXHTXXLYGXCH-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.19742
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1661758
• LogD (pH = 7.4): 2.1832955
• Log P: 2.1835198
• Molar Refractivity: 106.585 cm^3
• Polarizability: 36.7605 Å^3
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.12
• LOG S: -3.45
• Polar Surface Area: 72.95 Å^2
• Rotatable Bonds: 3