1-[3-(methylsulfanyl)propyl]-4-phenyl-5-propyl-1H-imidazole

• ChemBase ID: 560434
• Molecular Formular: C16H22N2S
• Molecular Mass: 274.42428
• Monoisotopic Mass: 274.15036971
• SMILES: n1c(c(n(c1)CCCSC)CCC)c1ccccc1
• Canonical SMILES: CCCc1n(CCCSC)cnc1c1ccccc1
• InChI: InChI=1S/C16H22N2S/c1-3-8-15-16(14-9-5-4-6-10-14)17-13-18(15)11-7-12-19-2/h4-6,9-10,13H,3,7-8,11-12H2,1-2H3
• InChIKey: XUABHYPPFABCLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(methylsulfanyl)propyl]-4-phenyl-5-propyl-1H-imidazole
• IUPAC Traditional name: 1-[3-(methylsulfanyl)propyl]-4-phenyl-5-propylimidazole
• Synonyms: 1-[3-(methylthio)propyl]-4-phenyl-5-propyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6641111
• LogD (pH = 7.4): 4.262062
• Log P: 4.286416
• Molar Refractivity: 84.7857 cm^3
• Polarizability: 33.967625 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 1
• H Donor: 0
• Log P: 4.07
• LOG S: -4.68
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 7