2-{1-[2-(3-fluoro-2,4-dimethylphenyl)-1H-imidazol-1-yl]ethyl}-1,3-thiazole

• ChemBase ID: 527350
• Molecular Formular: C16H16FN3S
• Molecular Mass: 301.3817432
• Monoisotopic Mass: 301.10489675
• SMILES: c1(n(C(c2nccs2)C)ccn1)c1c(c(c(cc1)C)F)C
• Canonical SMILES: Cc1ccc(c(c1F)C)c1nccn1C(c1nccs1)C
• InChI: InChI=1S/C16H16FN3S/c1-10-4-5-13(11(2)14(10)17)15-18-6-8-20(15)12(3)16-19-7-9-21-16/h4-9,12H,1-3H3
• InChIKey: QHKRRGVIVQEFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[2-(3-fluoro-2,4-dimethylphenyl)-1H-imidazol-1-yl]ethyl}-1,3-thiazole
• IUPAC Traditional name: 2-{1-[2-(3-fluoro-2,4-dimethylphenyl)imidazol-1-yl]ethyl}-1,3-thiazole
• Synonyms: 2-{1-[2-(3-fluoro-2,4-dimethylphenyl)-1H-imidazol-1-yl]ethyl}-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.7454486
• LogD (pH = 7.4): 4.2800703
• Log P: 4.2979636
• Molar Refractivity: 92.9518 cm^3
• Polarizability: 31.562344 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.05
• LOG S: -4.86
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3