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

• ChemBase ID: 627358
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: c12c(C(c3cc4c(c(c3)OC)OCO4)CC(=O)N2)cnn1Cc1cnccc1
• Canonical SMILES: COc1cc(cc2c1OCO2)C1CC(=O)Nc2c1cnn2Cc1cccnc1
• InChI: InChI=1S/C20H18N4O4/c1-26-16-5-13(6-17-19(16)28-11-27-17)14-7-18(25)23-20-15(14)9-22-24(20)10-12-3-2-4-21-8-12/h2-6,8-9,14H,7,10-11H2,1H3,(H,23,25)
• InChIKey: YNVPFQGEBZXLKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.228616
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.287559
• LogD (pH = 7.4): 1.4247984
• Log P: 1.4269559
• Molar Refractivity: 111.672 cm^3
• Polarizability: 38.20295 Å^3
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.2
• LOG S: -1.69
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 4