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

• ChemBase ID: 791044
• Molecular Formular: C20H18N4O4
• Molecular Mass: 378.38132
• Monoisotopic Mass: 378.13280508
• SMILES: c12c(n(nc1c1ncccc1)C)NC(=O)CC2c1cc2c(c(c1)OC)OCO2
• Canonical SMILES: COc1cc(cc2c1OCO2)C1CC(=O)Nc2c1c(nn2C)c1ccccn1
• InChI: InChI=1S/C20H18N4O4/c1-24-20-17(18(23-24)13-5-3-4-6-21-13)12(9-16(25)22-20)11-7-14(26-2)19-15(8-11)27-10-28-19/h3-8,12H,9-10H2,1-2H3,(H,22,25)
• InChIKey: RDZWRPDCLZRNAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.162749
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.1213937
• LogD (pH = 7.4): 2.121408
• Log P: 2.1214087
• Molar Refractivity: 111.4516 cm^3
• Polarizability: 39.534214 Å^3
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.94
• LOG S: -3.61
• Polar Surface Area: 87.5 Å^2
• Rotatable Bonds: 3