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

• ChemBase ID: 667666
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: n1c(C2CN(C(=O)C2)CC(C)C)[nH]cc1c1cscc1
• Canonical SMILES: CC(CN1CC(CC1=O)c1[nH]cc(n1)c1cscc1)C
• InChI: InChI=1S/C15H19N3OS/c1-10(2)7-18-8-12(5-14(18)19)15-16-6-13(17-15)11-3-4-20-9-11/h3-4,6,9-10,12H,5,7-8H2,1-2H3,(H,16,17)
• InChIKey: FNZHHYVQNQHLIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.920976
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0479643
• LogD (pH = 7.4): 2.277761
• Log P: 2.281726
• Molar Refractivity: 79.6645 cm^3
• Polarizability: 31.959557 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: 2.24
• LOG S: -3.51
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4