4-[(4,5-dichloro-1H-imidazol-1-yl)methyl]benzamide

• ChemBase ID: 82470
• Molecular Formular: C11H9Cl2N3O
• Molecular Mass: 270.11466
• Monoisotopic Mass: 269.01226728
• SMILES: n1(c(c(Cl)nc1)Cl)Cc1ccc(cc1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc(cc1)Cn1cnc(c1Cl)Cl
• InChI: InChI=1S/C11H9Cl2N3O/c12-9-10(13)16(6-15-9)5-7-1-3-8(4-2-7)11(14)17/h1-4,6H,5H2,(H2,14,17)
• InChIKey: CVEHUANTBWMOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00206619
• PubChem SID: 162069589
• PubChem CID: 2778612

CALCULATED PROPERTIES

• Acid pKa: 14.663738
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7953371
• LogD (pH = 7.4): 1.7968235
• Log P: 1.7968425
• Molar Refractivity: 68.2725 cm^3
• Polarizability: 25.291908 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true