2-(1H-imidazol-2-yl)-1-[2-(propylsulfanyl)phenyl]-1H-imidazole

• ChemBase ID: 765398
• Molecular Formular: C15H16N4S
• Molecular Mass: 284.37934
• Monoisotopic Mass: 284.10956753
• SMILES: n1(c(c2ncc[nH]2)ncc1)c1c(SCCC)cccc1
• Canonical SMILES: CCCSc1ccccc1n1ccnc1c1ncc[nH]1
• InChI: InChI=1S/C15H16N4S/c1-2-11-20-13-6-4-3-5-12(13)19-10-9-18-15(19)14-16-7-8-17-14/h3-10H,2,11H2,1H3,(H,16,17)
• InChIKey: XGJJCEURKYZICH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-imidazol-2-yl)-1-[2-(propylsulfanyl)phenyl]-1H-imidazole
• IUPAC Traditional name: 2-(1H-imidazol-2-yl)-1-[2-(propylsulfanyl)phenyl]imidazole
• Synonyms: 1-[2-(propylthio)phenyl]-1H,1'H-2,2'-biimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.1541395
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3111076
• LogD (pH = 7.4): 3.422293
• Log P: 3.424025
• Molar Refractivity: 114.1089 cm^3
• Polarizability: 32.408997 Å^3
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.31
• LOG S: -4.96
• Polar Surface Area: 46.5 Å^2
• Rotatable Bonds: 5