4-ethyl-5-{[2-(2-fluorophenyl)-1H-imidazol-1-yl]methyl}-2-methyl-1,3-thiazole

• ChemBase ID: 709512
• Molecular Formular: C16H16FN3S
• Molecular Mass: 301.3817432
• Monoisotopic Mass: 301.10489675
• SMILES: c1(n(Cc2sc(nc2CC)C)ccn1)c1c(F)cccc1
• Canonical SMILES: CCc1nc(sc1Cn1ccnc1c1ccccc1F)C
• InChI: InChI=1S/C16H16FN3S/c1-3-14-15(21-11(2)19-14)10-20-9-8-18-16(20)12-6-4-5-7-13(12)17/h4-9H,3,10H2,1-2H3
• InChIKey: BWVFVPOUHSPPQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-5-{[2-(2-fluorophenyl)-1H-imidazol-1-yl]methyl}-2-methyl-1,3-thiazole
• IUPAC Traditional name: 4-ethyl-5-{[2-(2-fluorophenyl)imidazol-1-yl]methyl}-2-methyl-1,3-thiazole
• Synonyms: 4-ethyl-5-{[2-(2-fluorophenyl)-1H-imidazol-1-yl]methyl}-2-methyl-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3456447
• LogD (pH = 7.4): 3.7083826
• Log P: 3.7166002
• Molar Refractivity: 92.4917 cm^3
• Polarizability: 31.555912 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.78
• LOG S: -3.77
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4