2-(2-butyl-1H-imidazol-4-yl)-1-(2,2,2-trifluoroethyl)-1H-imidazole

• ChemBase ID: 408635
• Molecular Formular: C12H15F3N4
• Molecular Mass: 272.2695096
• Monoisotopic Mass: 272.12488116
• SMILES: c1(c2n(CC(F)(F)F)ccn2)nc([nH]c1)CCCC
• Canonical SMILES: CCCCc1[nH]cc(n1)c1nccn1CC(F)(F)F
• InChI: InChI=1S/C12H15F3N4/c1-2-3-4-10-17-7-9(18-10)11-16-5-6-19(11)8-12(13,14)15/h5-7H,2-4,8H2,1H3,(H,17,18)
• InChIKey: CDXLHNKOWAMLPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-butyl-1H-imidazol-4-yl)-1-(2,2,2-trifluoroethyl)-1H-imidazole
• IUPAC Traditional name: 2-(2-butyl-1H-imidazol-4-yl)-1-(2,2,2-trifluoroethyl)imidazole
• Synonyms: 2'-butyl-1-(2,2,2-trifluoroethyl)-1H,1'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.676206
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6978765
• LogD (pH = 7.4): 3.0318542
• Log P: 3.0384367
• Molar Refractivity: 75.3136 cm^3
• Polarizability: 24.405914 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.75
• LOG S: -3.54
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 6