4-[4-(3,4-dimethylphenyl)-1H-imidazol-2-yl]-1-(2-methylpropyl)pyrrolidin-2-one

• ChemBase ID: 402515
• Molecular Formular: C19H25N3O
• Molecular Mass: 311.4213
• Monoisotopic Mass: 311.19976244
• SMILES: n1c(C2CN(C(=O)C2)CC(C)C)[nH]cc1c1cc(c(cc1)C)C
• Canonical SMILES: CC(CN1CC(CC1=O)c1[nH]cc(n1)c1ccc(c(c1)C)C)C
• InChI: InChI=1S/C19H25N3O/c1-12(2)10-22-11-16(8-18(22)23)19-20-9-17(21-19)15-6-5-13(3)14(4)7-15/h5-7,9,12,16H,8,10-11H2,1-4H3,(H,20,21)
• InChIKey: FHHDHAJXXTVOGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3,4-dimethylphenyl)-1H-imidazol-2-yl]-1-(2-methylpropyl)pyrrolidin-2-one
• IUPAC Traditional name: 4-[4-(3,4-dimethylphenyl)-1H-imidazol-2-yl]-1-(2-methylpropyl)pyrrolidin-2-one
• Synonyms: 4-[4-(3,4-dimethylphenyl)-1H-imidazol-2-yl]-1-isobutyl-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.246097
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2790928
• LogD (pH = 7.4): 3.5238156
• Log P: 3.5281267
• Molar Refractivity: 92.6411 cm^3
• Polarizability: 36.8584 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: 3.26
• LOG S: -4.76
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4