4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-1-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 829628
• Molecular Formular: C22H22N4O2
• Molecular Mass: 374.43568
• Monoisotopic Mass: 374.17427596
• SMILES: c12c(C(c3c4OC(Cc4ccc3)(C)C)CC(=O)N2)cnn1Cc1cnccc1
• Canonical SMILES: O=C1CC(c2cccc3c2OC(C3)(C)C)c2c(N1)n(nc2)Cc1cccnc1
• InChI: InChI=1S/C22H22N4O2/c1-22(2)10-15-6-3-7-16(20(15)28-22)17-9-19(27)25-21-18(17)12-24-26(21)13-14-5-4-8-23-11-14/h3-8,11-12,17H,9-10,13H2,1-2H3,(H,25,27)
• InChIKey: SJWMJKSBFIMWNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-1-(pyridin-3-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-1-(pyridin-3-ylmethyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-(2,2-dimethyl-2,3-dihydro-1-benzofuran-7-yl)-1-(pyridin-3-ylmethyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.227903
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4013658
• LogD (pH = 7.4): 2.5386052
• Log P: 2.5407627
• Molar Refractivity: 118.2717 cm^3
• Polarizability: 40.409756 Å^3
• Polar Surface Area: 69.04 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: 2.74
• LOG S: -2.97
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 3