4-[4-(4-ethylphenyl)-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase ID: 357209
• Molecular Formular: C18H23N3O
• Molecular Mass: 297.39472
• Monoisotopic Mass: 297.18411237
• SMILES: n1c(C2CN(C(=O)C2)C(C)C)[nH]cc1c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1c[nH]c(n1)C1CC(=O)N(C1)C(C)C
• InChI: InChI=1S/C18H23N3O/c1-4-13-5-7-14(8-6-13)16-10-19-18(20-16)15-9-17(22)21(11-15)12(2)3/h5-8,10,12,15H,4,9,11H2,1-3H3,(H,19,20)
• InChIKey: KIHTYEUGSFXVCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-ethylphenyl)-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[4-(4-ethylphenyl)-1H-imidazol-2-yl]-1-isopropylpyrrolidin-2-one
• Synonyms: 4-[4-(4-ethylphenyl)-1H-imidazol-2-yl]-1-isopropyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.241363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7391725
• LogD (pH = 7.4): 2.9840393
• Log P: 2.9883537
• Molar Refractivity: 87.6241 cm^3
• Polarizability: 35.09179 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.39
• LOG S: -3.41
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4