4-[4-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one

• ChemBase ID: 837843
• Molecular Formular: C15H19N3OS
• Molecular Mass: 289.39586
• Monoisotopic Mass: 289.12488324
• SMILES: n1c(C2CN(C(=O)C2)C(C)C)[nH]cc1c1sc(cc1)C
• Canonical SMILES: CC(N1CC(CC1=O)c1[nH]cc(n1)c1ccc(s1)C)C
• InChI: InChI=1S/C15H19N3OS/c1-9(2)18-8-11(6-14(18)19)15-16-7-12(17-15)13-5-4-10(3)20-13/h4-5,7,9,11H,6,8H2,1-3H3,(H,16,17)
• InChIKey: KVDQPGRLLHLGBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]-1-(propan-2-yl)pyrrolidin-2-one
• IUPAC Traditional name: 1-isopropyl-4-[4-(5-methylthiophen-2-yl)-1H-imidazol-2-yl]pyrrolidin-2-one
• Synonyms: 1-isopropyl-4-[4-(5-methyl-2-thienyl)-1H-imidazol-2-yl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.346254
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3055608
• LogD (pH = 7.4): 2.4511302
• Log P: 2.4533725
• Molar Refractivity: 79.9281 cm^3
• Polarizability: 31.88426 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.33
• LOG S: -3.3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3