1-(2-methanesulfonylethyl)-5-[4-(methylsulfanyl)phenyl]-4-phenyl-1H-imidazole

• ChemBase ID: 614261
• Molecular Formular: C19H20N2O2S2
• Molecular Mass: 372.5043
• Monoisotopic Mass: 372.09661989
• SMILES: n1c(c(n(c1)CCS(=O)(=O)C)c1ccc(SC)cc1)c1ccccc1
• Canonical SMILES: CSc1ccc(cc1)c1n(cnc1c1ccccc1)CCS(=O)(=O)C
• InChI: InChI=1S/C19H20N2O2S2/c1-24-17-10-8-16(9-11-17)19-18(15-6-4-3-5-7-15)20-14-21(19)12-13-25(2,22)23/h3-11,14H,12-13H2,1-2H3
• InChIKey: YDIOKWUKLUFOHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-methanesulfonylethyl)-5-[4-(methylsulfanyl)phenyl]-4-phenyl-1H-imidazole
• IUPAC Traditional name: 1-(2-methanesulfonylethyl)-5-[4-(methylsulfanyl)phenyl]-4-phenylimidazole
• Synonyms: 1-[2-(methylsulfonyl)ethyl]-5-[4-(methylthio)phenyl]-4-phenyl-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7404246
• LogD (pH = 7.4): 2.982189
• Log P: 2.9866638
• Molar Refractivity: 104.5137 cm^3
• Polarizability: 43.667305 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.96
• LOG S: -4.44
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 6