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

• ChemBase ID: 773870
• Molecular Formular: C20H17N5O3
• Molecular Mass: 375.38068
• Monoisotopic Mass: 375.13313943
• SMILES: c12c(NC(=O)CC2c2n(c3ccc(cc3)OC)ccn2)[nH]nc1c1occc1
• Canonical SMILES: COc1ccc(cc1)n1ccnc1C1CC(=O)Nc2c1c(n[nH]2)c1ccco1
• InChI: InChI=1S/C20H17N5O3/c1-27-13-6-4-12(5-7-13)25-9-8-21-20(25)14-11-16(26)22-19-17(14)18(23-24-19)15-3-2-10-28-15/h2-10,14H,11H2,1H3,(H2,22,23,24,26)
• InChIKey: MPKGOINDAYNYQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.466802
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7265981
• LogD (pH = 7.4): 2.137143
• Log P: 2.1513102
• Molar Refractivity: 112.7882 cm^3
• Polarizability: 40.14835 Å^3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.77
• LOG S: -4.3
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 4