1-ethyl-4-{[2-(2-phenyl-1,3-thiazol-5-yl)-1H-imidazol-1-yl]methyl}pyrrolidin-2-one

• ChemBase ID: 643236
• Molecular Formular: C19H20N4OS
• Molecular Mass: 352.4533
• Monoisotopic Mass: 352.13578228
• SMILES: c1(c2n(CC3CN(C(=O)C3)CC)ccn2)sc(nc1)c1ccccc1
• Canonical SMILES: CCN1CC(CC1=O)Cn1ccnc1c1cnc(s1)c1ccccc1
• InChI: InChI=1S/C19H20N4OS/c1-2-22-12-14(10-17(22)24)13-23-9-8-20-18(23)16-11-21-19(25-16)15-6-4-3-5-7-15/h3-9,11,14H,2,10,12-13H2,1H3
• InChIKey: UGYDBQGUIIFQGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0888815
• LogD (pH = 7.4): 2.2697768
• Log P: 2.272794
• Molar Refractivity: 119.0486 cm^3
• Polarizability: 38.84872 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.46
• LOG S: -3.87
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5