2-[4-(1H-pyrazol-1-yl)phenyl]-1-(2,2,2-trifluoroethyl)-1H-imidazole

• ChemBase ID: 423198
• Molecular Formular: C14H11F3N4
• Molecular Mass: 292.2591496
• Monoisotopic Mass: 292.09358103
• SMILES: n1(c(ncc1)c1ccc(n2nccc2)cc1)CC(F)(F)F
• Canonical SMILES: FC(Cn1ccnc1c1ccc(cc1)n1cccn1)(F)F
• InChI: InChI=1S/C14H11F3N4/c15-14(16,17)10-20-9-7-18-13(20)11-2-4-12(5-3-11)21-8-1-6-19-21/h1-9H,10H2
• InChIKey: SFHXJHXZLPKQIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(1H-pyrazol-1-yl)phenyl]-1-(2,2,2-trifluoroethyl)-1H-imidazole
• IUPAC Traditional name: 2-[4-(pyrazol-1-yl)phenyl]-1-(2,2,2-trifluoroethyl)imidazole
• Synonyms: 1-{4-[1-(2,2,2-trifluoroethyl)-1H-imidazol-2-yl]phenyl}-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.520151
• LogD (pH = 7.4): 3.120071
• Log P: 3.144137
• Molar Refractivity: 82.8229 cm^3
• Polarizability: 27.256958 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.7
• LOG S: -3.64
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 4