2-(4-chloro-2-fluorophenyl)-1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazole

• ChemBase ID: 466635
• Molecular Formular: C14H12ClFN4
• Molecular Mass: 290.7232832
• Monoisotopic Mass: 290.0734523
• SMILES: c1(c2c(cc(cc2)Cl)F)n(ccn1)CCn1cncc1
• Canonical SMILES: Clc1ccc(c(c1)F)c1nccn1CCn1cncc1
• InChI: InChI=1S/C14H12ClFN4/c15-11-1-2-12(13(16)9-11)14-18-4-6-20(14)8-7-19-5-3-17-10-19/h1-6,9-10H,7-8H2
• InChIKey: YYOPFNLIXPMZCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-fluorophenyl)-1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-(4-chloro-2-fluorophenyl)-1-[2-(imidazol-1-yl)ethyl]imidazole
• Synonyms: 2-(4-chloro-2-fluorophenyl)-1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8439263
• LogD (pH = 7.4): 2.6810803
• Log P: 2.7568955
• Molar Refractivity: 85.9728 cm^3
• Polarizability: 28.896221 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: 1.33
• LOG S: -2.46
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 4