1-[1-(2-chlorophenyl)ethyl]-2-(4-methanesulfonylphenyl)-1H-imidazole

• ChemBase ID: 651535
• Molecular Formular: C18H17ClN2O2S
• Molecular Mass: 360.85778
• Monoisotopic Mass: 360.06992647
• SMILES: n1(c(ncc1)c1ccc(S(=O)(=O)C)cc1)C(c1c(Cl)cccc1)C
• Canonical SMILES: Clc1ccccc1C(n1ccnc1c1ccc(cc1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H17ClN2O2S/c1-13(16-5-3-4-6-17(16)19)21-12-11-20-18(21)14-7-9-15(10-8-14)24(2,22)23/h3-13H,1-2H3
• InChIKey: XAWYBGNDKFTDNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-chlorophenyl)ethyl]-2-(4-methanesulfonylphenyl)-1H-imidazole
• IUPAC Traditional name: 1-[1-(2-chlorophenyl)ethyl]-2-(4-methanesulfonylphenyl)imidazole
• Synonyms: 1-[1-(2-chlorophenyl)ethyl]-2-[4-(methylsulfonyl)phenyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.683054
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1750011
• LogD (pH = 7.4): 3.6733186
• Log P: 3.6886234
• Molar Refractivity: 106.8509 cm^3
• Polarizability: 38.44645 Å^3
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.95
• LOG S: -4.35
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 4