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

• ChemBase ID: 332129
• Molecular Formular: C13H9F4N3O3
• Molecular Mass: 331.2224728
• Monoisotopic Mass: 331.05800404
• SMILES: c1(c(C(=O)NCc2cc(C(F)(F)F)ccc2F)[nH]cn1)C(=O)O
• Canonical SMILES: Fc1ccc(cc1CNC(=O)c1[nH]cnc1C(=O)O)C(F)(F)F
• InChI: InChI=1S/C13H9F4N3O3/c14-8-2-1-7(13(15,16)17)3-6(8)4-18-11(21)9-10(12(22)23)20-5-19-9/h1-3,5H,4H2,(H,18,21)(H,19,20)(H,22,23)
• InChIKey: JKUIOOJRVHRUES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.3348813
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.07604975
• LogD (pH = 7.4): -1.4856303
• Log P: 1.2277391
• Molar Refractivity: 70.5523 cm^3
• Polarizability: 25.065603 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.31
• LOG S: -3.59
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 5