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

• ChemBase ID: 123910
• Molecular Formular: C8H9Cl2N3O
• Molecular Mass: 234.08256
• Monoisotopic Mass: 233.01226728
• SMILES: n1(c(c(nc1)Cl)Cl)CC(=O)NC1CC1
• Canonical SMILES: O=C(Cn1cnc(c1Cl)Cl)NC1CC1
• InChI: InChI=1S/C8H9Cl2N3O/c9-7-8(10)13(4-11-7)3-6(14)12-5-1-2-5/h4-5H,1-3H2,(H,12,14)
• InChIKey: KFYRMQOHTYCWPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162218263
• PubChem CID: 49651924

CALCULATED PROPERTIES

• Acid pKa: 12.706055
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.58061296
• LogD (pH = 7.4): 0.58199084
• Log P: 0.5820103
• Molar Refractivity: 54.5962 cm^3
• Polarizability: 20.866207 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true