1-[(2-chlorophenyl)methyl]-4-(4-hydroxy-3-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 676846
• Molecular Formular: C20H18ClN3O2
• Molecular Mass: 367.82882
• Monoisotopic Mass: 367.10875451
• SMILES: c12c(C(c3cc(c(cc3)O)C)CC(=O)N2)cnn1Cc1c(Cl)cccc1
• Canonical SMILES: O=C1CC(c2ccc(c(c2)C)O)c2c(N1)n(nc2)Cc1ccccc1Cl
• InChI: InChI=1S/C20H18ClN3O2/c1-12-8-13(6-7-18(12)25)15-9-19(26)23-20-16(15)10-22-24(20)11-14-4-2-3-5-17(14)21/h2-8,10,15,25H,9,11H2,1H3,(H,23,26)
• InChIKey: FUHIEPSOOQXBHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-4-(4-hydroxy-3-methylphenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-4-(4-hydroxy-3-methylphenyl)-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 1-(2-chlorobenzyl)-4-(4-hydroxy-3-methylphenyl)-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.856784
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.992901
• LogD (pH = 7.4): 3.99146
• Log P: 3.992967
• Molar Refractivity: 113.4257 cm^3
• Polarizability: 38.31896 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.64
• LOG S: -4.41
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 3