2-[1-(2-methylpropyl)-4-phenyl-1H-imidazol-5-yl]-1,3-thiazole

• ChemBase ID: 861578
• Molecular Formular: C16H17N3S
• Molecular Mass: 283.39128
• Monoisotopic Mass: 283.11431856
• SMILES: c1(n(cnc1c1ccccc1)CC(C)C)c1nccs1
• Canonical SMILES: CC(Cn1cnc(c1c1nccs1)c1ccccc1)C
• InChI: InChI=1S/C16H17N3S/c1-12(2)10-19-11-18-14(13-6-4-3-5-7-13)15(19)16-17-8-9-20-16/h3-9,11-12H,10H2,1-2H3
• InChIKey: PYZMKKCOONZNHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(2-methylpropyl)-4-phenyl-1H-imidazol-5-yl]-1,3-thiazole
• IUPAC Traditional name: 2-[3-(2-methylpropyl)-5-phenylimidazol-4-yl]-1,3-thiazole
• Synonyms: 2-(1-isobutyl-4-phenyl-1H-imidazol-5-yl)-1,3-thiazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9283876
• LogD (pH = 7.4): 3.9589877
• Log P: 3.959395
• Molar Refractivity: 92.6054 cm^3
• Polarizability: 33.478214 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: 3.66
• LOG S: -4.39
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 4