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

• ChemBase ID: 628012
• Molecular Formular: C14H17N3OS
• Molecular Mass: 275.36928
• Monoisotopic Mass: 275.10923318
• SMILES: n1c(C2CN(C(=O)C2)C(C)C)[nH]cc1c1cscc1
• Canonical SMILES: CC(N1CC(CC1=O)c1[nH]cc(n1)c1cscc1)C
• InChI: InChI=1S/C14H17N3OS/c1-9(2)17-7-11(5-13(17)18)14-15-6-12(16-14)10-3-4-19-8-10/h3-4,6,8-9,11H,5,7H2,1-2H3,(H,15,16)
• InChIKey: YIVPHEPELJQNNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.920971
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5770458
• LogD (pH = 7.4): 1.8068409
• Log P: 1.8108056
• Molar Refractivity: 75.0877 cm^3
• Polarizability: 30.117767 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: 1.62
• LOG S: -2.59
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3