N-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]cyclohexanecarboxamide

• ChemBase ID: 82988
• Molecular Formular: C16H17Cl2N3O
• Molecular Mass: 338.23168
• Monoisotopic Mass: 337.07486754
• SMILES: n1(c2ccc(cc2)NC(=O)C2CCCCC2)c(c(Cl)nc1)Cl
• Canonical SMILES: O=C(C1CCCCC1)Nc1ccc(cc1)n1cnc(c1Cl)Cl
• InChI: InChI=1S/C16H17Cl2N3O/c17-14-15(18)21(10-19-14)13-8-6-12(7-9-13)20-16(22)11-4-2-1-3-5-11/h6-11H,1-5H2,(H,20,22)
• InChIKey: GODBNAJUKKDPMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]cyclohexanecarboxamide
• IUPAC Traditional name: N-[4-(4,5-dichloroimidazol-1-yl)phenyl]cyclohexanecarboxamide
• Synonyms: N-[4-(4,5-dichloro-1H-imidazol-1-yl)phenyl]cyclohexanecarboxamide

Database IDs

• MDL Number: MFCD02089847
• PubChem SID: 162070107
• PubChem CID: 2779416

CALCULATED PROPERTIES

• Acid pKa: 15.331485
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4825969
• LogD (pH = 7.4): 3.4833899
• Log P: 3.4834
• Molar Refractivity: 100.7436 cm^3
• Polarizability: 34.662346 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true