4-(3-fluoro-4-hydroxy-5-methoxyphenyl)-3-methyl-1-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

• ChemBase ID: 412135
• Molecular Formular: C17H20FN3O3
• Molecular Mass: 333.3574032
• Monoisotopic Mass: 333.14886974
• SMILES: c12c(c(nn1C(C)C)C)C(c1cc(c(c(c1)OC)O)F)CC(=O)N2
• Canonical SMILES: COc1cc(cc(c1O)F)C1CC(=O)Nc2c1c(C)nn2C(C)C
• InChI: InChI=1S/C17H20FN3O3/c1-8(2)21-17-15(9(3)20-21)11(7-14(22)19-17)10-5-12(18)16(23)13(6-10)24-4/h5-6,8,11,23H,7H2,1-4H3,(H,19,22)
• InChIKey: BMSDVQJWOHFCAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-fluoro-4-hydroxy-5-methoxyphenyl)-3-methyl-1-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
• IUPAC Traditional name: 4-(3-fluoro-4-hydroxy-5-methoxyphenyl)-1-isopropyl-3-methyl-4H,5H,7H-pyrazolo[3,4-b]pyridin-6-one
• Synonyms: 4-(3-fluoro-4-hydroxy-5-methoxyphenyl)-1-isopropyl-3-methyl-1,4,5,7-tetrahydro-6H-pyrazolo[3,4-b]pyridin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.022467
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0402582
• LogD (pH = 7.4): 2.0306542
• Log P: 2.0408115
• Molar Refractivity: 99.4056 cm^3
• Polarizability: 32.788998 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.83
• LOG S: -3.19
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 3