5-(3-fluoro-4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 574398
• Molecular Formular: C17H15FN4O2
• Molecular Mass: 326.3250032
• Monoisotopic Mass: 326.11790396
• SMILES: c12nc([nH]c1cnn2Cc1oc(cc1)C)c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1[nH]c2c(n1)n(nc2)Cc1ccc(o1)C
• InChI: InChI=1S/C17H15FN4O2/c1-10-3-5-12(24-10)9-22-17-14(8-19-22)20-16(21-17)11-4-6-15(23-2)13(18)7-11/h3-8H,9H2,1-2H3,(H,20,21)
• InChIKey: FKGWCXYDYIJHOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-fluoro-4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 5-(3-fluoro-4-methoxyphenyl)-1-[(5-methylfuran-2-yl)methyl]-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 5-(3-fluoro-4-methoxyphenyl)-1-[(5-methyl-2-furyl)methyl]-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.300905
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6648633
• LogD (pH = 7.4): 2.6873455
• Log P: 2.6924589
• Molar Refractivity: 108.0084 cm^3
• Polarizability: 33.22841 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.0
• LOG S: -4.99
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 4