2-(4,5-dichloro-1H-imidazol-1-yl)-N-(pyridin-3-yl)acetamide

• ChemBase ID: 124111
• Molecular Formular: C10H8Cl2N4O
• Molecular Mass: 271.10272
• Monoisotopic Mass: 270.00751626
• SMILES: n1(c(c(nc1)Cl)Cl)CC(=O)Nc1cnccc1
• Canonical SMILES: O=C(Cn1cnc(c1Cl)Cl)Nc1cccnc1
• InChI: InChI=1S/C10H8Cl2N4O/c11-9-10(12)16(6-14-9)5-8(17)15-7-2-1-3-13-4-7/h1-4,6H,5H2,(H,15,17)
• InChIKey: ZSIJJAFOLCRWPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4,5-dichloro-1H-imidazol-1-yl)-N-(pyridin-3-yl)acetamide
• IUPAC Traditional name: 2-(4,5-dichloroimidazol-1-yl)-N-(pyridin-3-yl)acetamide
• Synonyms: 2-(4,5-dichloro-1H-imidazol-1-yl)-N-(pyridin-3-yl)acetamide

Database IDs

• PubChem SID: 162218464
• PubChem CID: 49651977

CALCULATED PROPERTIES

• Log P: 0.91634184
• Molar Refractivity: 66.7865 cm^3
• Polarizability: 24.72138 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.07622
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8867358
• LogD (pH = 7.4): 0.9159458