1-(3-chloro-2-fluorophenyl)-2-(1H-imidazol-4-yl)-1H-imidazole

• ChemBase ID: 450992
• Molecular Formular: C12H8ClFN4
• Molecular Mass: 262.6701232
• Monoisotopic Mass: 262.04215218
• SMILES: n1(c(c2nc[nH]c2)ncc1)c1c(c(Cl)ccc1)F
• Canonical SMILES: Clc1cccc(c1F)n1ccnc1c1c[nH]cn1
• InChI: InChI=1S/C12H8ClFN4/c13-8-2-1-3-10(11(8)14)18-5-4-16-12(18)9-6-15-7-17-9/h1-7H,(H,15,17)
• InChIKey: BPTXVKJTUSKOHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chloro-2-fluorophenyl)-2-(1H-imidazol-4-yl)-1H-imidazole
• IUPAC Traditional name: 1-(3-chloro-2-fluorophenyl)-2-(1H-imidazol-4-yl)imidazole
• Synonyms: 1-(3-chloro-2-fluorophenyl)-1H,1'H-2,4'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.205915
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6118646
• LogD (pH = 7.4): 2.7727423
• Log P: 2.7753074
• Molar Refractivity: 86.712 cm^3
• Polarizability: 26.076319 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.74
• LOG S: -4.31
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 2