4-(2,4-diethoxy-3-methylphenyl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 516560
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c12c(NC(=O)CC1c1c(c(c(cc1)OCC)C)OCC)n[nH]c2
• Canonical SMILES: CCOc1c(C)c(OCC)ccc1C1CC(=O)Nc2c1c[nH]n2
• InChI: InChI=1S/C17H21N3O3/c1-4-22-14-7-6-11(16(10(14)3)23-5-2)12-8-15(21)19-17-13(12)9-18-20-17/h6-7,9,12H,4-5,8H2,1-3H3,(H2,18,19,20,21)
• InChIKey: DFAPMEVBUOPAMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,4-diethoxy-3-methylphenyl)-2H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(2,4-diethoxy-3-methylphenyl)-2H,4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-(2,4-diethoxy-3-methylphenyl)-2,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.509151
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.7477643
• LogD (pH = 7.4): 2.747746
• Log P: 2.7477782
• Molar Refractivity: 90.2952 cm^3
• Polarizability: 33.21902 Å^3
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.9
• LOG S: -3.98
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 5