4-[4-(2,5-dimethylphenyl)-1H-imidazol-2-yl]pyrrolidin-2-one

• ChemBase ID: 817893
• Molecular Formular: C15H17N3O
• Molecular Mass: 255.31498
• Monoisotopic Mass: 255.13716218
• SMILES: n1c([nH]cc1c1c(ccc(c1)C)C)C1CC(=O)NC1
• Canonical SMILES: O=C1NCC(C1)c1[nH]cc(n1)c1cc(C)ccc1C
• InChI: InChI=1S/C15H17N3O/c1-9-3-4-10(2)12(5-9)13-8-17-15(18-13)11-6-14(19)16-7-11/h3-5,8,11H,6-7H2,1-2H3,(H,16,19)(H,17,18)
• InChIKey: ZUGOJBJUNRMINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(2,5-dimethylphenyl)-1H-imidazol-2-yl]pyrrolidin-2-one
• IUPAC Traditional name: 4-[4-(2,5-dimethylphenyl)-1H-imidazol-2-yl]pyrrolidin-2-one
• Synonyms: 4-[4-(2,5-dimethylphenyl)-1H-imidazol-2-yl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.190238
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8149201
• LogD (pH = 7.4): 2.055924
• Log P: 2.0601473
• Molar Refractivity: 74.0002 cm^3
• Polarizability: 29.476727 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 0.98
• LOG S: -2.98
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 2