1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole

• ChemBase ID: 575339
• Molecular Formular: C16H15F3N4
• Molecular Mass: 320.3123096
• Monoisotopic Mass: 320.12488116
• SMILES: c1(n(ccn1)CCn1c(ncc1)C)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: Cc1nccn1CCn1ccnc1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H15F3N4/c1-12-20-6-8-22(12)10-11-23-9-7-21-15(23)13-2-4-14(5-3-13)16(17,18)19/h2-9H,10-11H2,1H3
• InChIKey: WVKVOUJGDMMGIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]-1H-imidazole
• IUPAC Traditional name: 1-[2-(2-methylimidazol-1-yl)ethyl]-2-[4-(trifluoromethyl)phenyl]imidazole
• Synonyms: 2-methyl-1-(2-{2-[4-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}ethyl)-1H-imidazole

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 2
• H Donor: 0
• Log P: 2.43
• LOG S: -3.61
• Polar Surface Area: 35.64 Å^2

JChem

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4097083
• LogD (pH = 7.4): 2.7496347
• Log P: 3.0110621
• Molar Refractivity: 91.366 cm^3
• Polarizability: 30.116869 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 5