N-methyl-2-{2-[2-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}pentanamide

• ChemBase ID: 665913
• Molecular Formular: C16H18F3N3O
• Molecular Mass: 325.3288296
• Monoisotopic Mass: 325.14019687
• SMILES: c1(n(C(C(=O)NC)CCC)ccn1)c1c(C(F)(F)F)cccc1
• Canonical SMILES: CCCC(n1ccnc1c1ccccc1C(F)(F)F)C(=O)NC
• InChI: InChI=1S/C16H18F3N3O/c1-3-6-13(15(23)20-2)22-10-9-21-14(22)11-7-4-5-8-12(11)16(17,18)19/h4-5,7-10,13H,3,6H2,1-2H3,(H,20,23)
• InChIKey: VDHOONXNWDHCOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-{2-[2-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}pentanamide
• IUPAC Traditional name: N-methyl-2-{2-[2-(trifluoromethyl)phenyl]imidazol-1-yl}pentanamide
• Synonyms: N-methyl-2-{2-[2-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}pentanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.963025
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9680307
• LogD (pH = 7.4): 3.4002054
• Log P: 3.4116426
• Molar Refractivity: 91.4072 cm^3
• Polarizability: 30.697159 Å^3
• Polar Surface Area: 46.92 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: -3.92
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6