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

• ChemBase ID: 435224
• Molecular Formular: C16H17F2N3O
• Molecular Mass: 305.3224864
• Monoisotopic Mass: 305.13396862
• SMILES: n1c(C2CN(C(=O)C2)C(C)C)[nH]cc1c1cc(c(cc1)F)F
• Canonical SMILES: CC(N1CC(CC1=O)c1[nH]cc(n1)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C16H17F2N3O/c1-9(2)21-8-11(6-15(21)22)16-19-7-14(20-16)10-3-4-12(17)13(18)5-10/h3-5,7,9,11H,6,8H2,1-2H3,(H,19,20)
• InChIKey: WQYWYPGQDXOSRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.126918
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0701818
• LogD (pH = 7.4): 2.3115358
• Log P: 2.3157675
• Molar Refractivity: 78.4147 cm^3
• Polarizability: 30.795055 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: 1.94
• LOG S: -3.08
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 3