4-[(1H-imidazol-2-ylmethyl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one

• ChemBase ID: 582637
• Molecular Formular: C16H17F3N4O
• Molecular Mass: 338.3275896
• Monoisotopic Mass: 338.13544584
• SMILES: N1(C(=O)CC(C1)NCc1ncc[nH]1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C1CC(CN1Cc1ccccc1C(F)(F)F)NCc1ncc[nH]1
• InChI: InChI=1S/C16H17F3N4O/c17-16(18,19)13-4-2-1-3-11(13)9-23-10-12(7-15(23)24)22-8-14-20-5-6-21-14/h1-6,12,22H,7-10H2,(H,20,21)
• InChIKey: QZJJPXHYCBCWKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1H-imidazol-2-ylmethyl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 4-[(1H-imidazol-2-ylmethyl)amino]-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-2-one
• Synonyms: 4-[(1H-imidazol-2-ylmethyl)amino]-1-[2-(trifluoromethyl)benzyl]-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.62338
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.024734236
• LogD (pH = 7.4): 1.1923708
• Log P: 1.3322604
• Molar Refractivity: 82.2749 cm^3
• Polarizability: 30.89197 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.09
• LOG S: -2.19
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5