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

• ChemBase ID: 853516
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c12c(NC(=O)CC1c1cc3c(cc1OC)CCC3)n[nH]c2
• Canonical SMILES: COc1cc2CCCc2cc1C1CC(=O)Nc2c1c[nH]n2
• InChI: InChI=1S/C16H17N3O2/c1-21-14-6-10-4-2-3-9(10)5-12(14)11-7-15(20)18-16-13(11)8-17-19-16/h5-6,8,11H,2-4,7H2,1H3,(H2,17,18,19,20)
• InChIKey: GEYGPBGPPAUWGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.509151
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6860838
• LogD (pH = 7.4): 2.6860654
• Log P: 2.6860976
• Molar Refractivity: 82.1748 cm^3
• Polarizability: 29.88506 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.27
• LOG S: -3.2
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 2