2-{1-[(2-chlorophenyl)methyl]-1H-imidazol-2-yl}-1-ethyl-1H-imidazole

• ChemBase ID: 863306
• Molecular Formular: C15H15ClN4
• Molecular Mass: 286.7594
• Monoisotopic Mass: 286.09852418
• SMILES: c1(c2n(ccn2)CC)n(Cc2c(Cl)cccc2)ccn1
• Canonical SMILES: CCn1ccnc1c1nccn1Cc1ccccc1Cl
• InChI: InChI=1S/C15H15ClN4/c1-2-19-9-7-17-14(19)15-18-8-10-20(15)11-12-5-3-4-6-13(12)16/h3-10H,2,11H2,1H3
• InChIKey: CBEAGEFUQHQHPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(2-chlorophenyl)methyl]-1H-imidazol-2-yl}-1-ethyl-1H-imidazole
• IUPAC Traditional name: 2-{1-[(2-chlorophenyl)methyl]imidazol-2-yl}-1-ethylimidazole
• Synonyms: 1-(2-chlorobenzyl)-1'-ethyl-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1536307
• LogD (pH = 7.4): 3.2695608
• Log P: 3.271299
• Molar Refractivity: 100.994 cm^3
• Polarizability: 30.374413 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.59
• LOG S: -4.36
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 4