ethyl 5-({[5-fluoro-2-(trifluoromethyl)phenyl]methyl}carbamoyl)-1H-imidazole-4-carboxylate

• ChemBase ID: 509800
• Molecular Formular: C15H13F4N3O3
• Molecular Mass: 359.2756328
• Monoisotopic Mass: 359.08930417
• SMILES: c1(c(C(=O)NCc2c(C(F)(F)F)ccc(c2)F)[nH]cn1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc[nH]c1C(=O)NCc1cc(F)ccc1C(F)(F)F
• InChI: InChI=1S/C15H13F4N3O3/c1-2-25-14(24)12-11(21-7-22-12)13(23)20-6-8-5-9(16)3-4-10(8)15(17,18)19/h3-5,7H,2,6H2,1H3,(H,20,23)(H,21,22)
• InChIKey: NEKWZNVRCAQLSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-({[5-fluoro-2-(trifluoromethyl)phenyl]methyl}carbamoyl)-1H-imidazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-({[5-fluoro-2-(trifluoromethyl)phenyl]methyl}carbamoyl)-1H-imidazole-4-carboxylate
• Synonyms: ethyl 5-({[5-fluoro-2-(trifluoromethyl)benzyl]amino}carbonyl)-1H-imidazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.4256034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0961738
• LogD (pH = 7.4): 1.4143505
• Log P: 2.140252
• Molar Refractivity: 80.07 cm^3
• Polarizability: 28.8513 Å^3
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.45
• LOG S: -3.91
• Polar Surface Area: 84.08 Å^2
• Rotatable Bonds: 7