2-(3-fluoro-2,4-dimethylphenyl)-1-[2-(2-methylpropanesulfonyl)ethyl]-1H-imidazole

• ChemBase ID: 598316
• Molecular Formular: C17H23FN2O2S
• Molecular Mass: 338.4401232
• Monoisotopic Mass: 338.14642721
• SMILES: c1(c2c(c(c(cc2)C)F)C)n(CCS(=O)(=O)CC(C)C)ccn1
• Canonical SMILES: CC(CS(=O)(=O)CCn1ccnc1c1ccc(c(c1C)F)C)C
• InChI: InChI=1S/C17H23FN2O2S/c1-12(2)11-23(21,22)10-9-20-8-7-19-17(20)15-6-5-13(3)16(18)14(15)4/h5-8,12H,9-11H2,1-4H3
• InChIKey: OLNUDIJYKKVXHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluoro-2,4-dimethylphenyl)-1-[2-(2-methylpropanesulfonyl)ethyl]-1H-imidazole
• IUPAC Traditional name: 2-(3-fluoro-2,4-dimethylphenyl)-1-[2-(2-methylpropanesulfonyl)ethyl]imidazole
• Synonyms: 2-(3-fluoro-2,4-dimethylphenyl)-1-[2-(isobutylsulfonyl)ethyl]-1H-imidazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7613463
• LogD (pH = 7.4): 3.328233
• Log P: 3.3489518
• Molar Refractivity: 101.0385 cm^3
• Polarizability: 35.819984 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: 3.21
• LOG S: -4.41
• Polar Surface Area: 51.96 Å^2
• Rotatable Bonds: 6