5-(2-fluoro-6-methoxyphenyl)-1-phenyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 693672
• Molecular Formular: C17H13FN4O
• Molecular Mass: 308.3097232
• Monoisotopic Mass: 308.10733928
• SMILES: c12nc([nH]c1cnn2c1ccccc1)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1c1nc2c([nH]1)cnn2c1ccccc1)F
• InChI: InChI=1S/C17H13FN4O/c1-23-14-9-5-8-12(18)15(14)16-20-13-10-19-22(17(13)21-16)11-6-3-2-4-7-11/h2-10H,1H3,(H,20,21)
• InChIKey: QJNFMTARJGYPHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-fluoro-6-methoxyphenyl)-1-phenyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC Traditional name: 5-(2-fluoro-6-methoxyphenyl)-1-phenyl-4H-pyrazolo[3,4-d]imidazole
• Synonyms: 5-(2-fluoro-6-methoxyphenyl)-1-phenyl-1,4-dihydroimidazo[4,5-c]pyrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.401369
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.361941
• LogD (pH = 7.4): 3.3300931
• Log P: 3.3661363
• Molar Refractivity: 95.3135 cm^3
• Polarizability: 33.500145 Å^3
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.13
• LOG S: -4.98
• Polar Surface Area: 55.73 Å^2
• Rotatable Bonds: 5