4-{4-[4-(2-methylpropyl)phenyl]-1H-imidazol-2-yl}-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase ID: 614733
• Molecular Formular: C20H27N3O
• Molecular Mass: 325.44788
• Monoisotopic Mass: 325.2154125
• SMILES: n1c(C2CN(C(=O)C2)C(C)C)[nH]cc1c1ccc(cc1)CC(C)C
• Canonical SMILES: CC(Cc1ccc(cc1)c1c[nH]c(n1)C1CN(C(=O)C1)C(C)C)C
• InChI: InChI=1S/C20H27N3O/c1-13(2)9-15-5-7-16(8-6-15)18-11-21-20(22-18)17-10-19(24)23(12-17)14(3)4/h5-8,11,13-14,17H,9-10,12H2,1-4H3,(H,21,22)
• InChIKey: ZNEDUCAMQZNKHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-(2-methylpropyl)phenyl]-1H-imidazol-2-yl}-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-isopropyl-4-{4-[4-(2-methylpropyl)phenyl]-1H-imidazol-2-yl}pyrrolidin-2-one
• Synonyms: 4-[4-(4-isobutylphenyl)-1H-imidazol-2-yl]-1-isopropyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.238008
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4708214
• LogD (pH = 7.4): 3.7156284
• Log P: 3.7199414
• Molar Refractivity: 96.7737 cm^3
• Polarizability: 38.783447 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.32
• LOG S: -4.41
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 5