4-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1H-imidazole-5-carboxamide

• ChemBase ID: 358865
• Molecular Formular: C14H14F3N3O
• Molecular Mass: 297.2756696
• Monoisotopic Mass: 297.10889674
• SMILES: c1(c(nc[nH]1)C)C(=O)NCCc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1[nH]cnc1C)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C14H14F3N3O/c1-9-12(20-8-19-9)13(21)18-7-6-10-4-2-3-5-11(10)14(15,16)17/h2-5,8H,6-7H2,1H3,(H,18,21)(H,19,20)
• InChIKey: BMWKXLDXGOYWSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1H-imidazole-5-carboxamide
• IUPAC Traditional name: 5-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-3H-imidazole-4-carboxamide
• Synonyms: 4-methyl-N-{2-[2-(trifluoromethyl)phenyl]ethyl}-1H-imidazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.965194
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.7353778
• LogD (pH = 7.4): 1.8692604
• Log P: 1.8714463
• Molar Refractivity: 72.7982 cm^3
• Polarizability: 26.179264 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.47
• LOG S: -3.48
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 5