1-propyl-5-[3-(trifluoromethyl)phenyl]-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase ID: 560089
• Molecular Formular: C14H13F3N4
• Molecular Mass: 294.2750296
• Monoisotopic Mass: 294.1092311
• SMILES: c12nc([nH]c1cnn2CCC)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCCn1ncc2c1nc([nH]2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N4/c1-2-6-21-13-11(8-18-21)19-12(20-13)9-4-3-5-10(7-9)14(15,16)17/h3-5,7-8H,2,6H2,1H3,(H,19,20)
• InChIKey: CORKSHMFKBNYRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.292693
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.45141
• LogD (pH = 7.4): 3.4751046
• Log P: 3.480326
• Molar Refractivity: 94.4219 cm^3
• Polarizability: 27.506456 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.46
• LOG S: -5.16
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 3