1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one

• ChemBase ID: 474405
• Molecular Formular: C22H29F3N4O
• Molecular Mass: 422.4870696
• Monoisotopic Mass: 422.22934623
• SMILES: n1n(c(cc1C)C)CCCN1C(=O)CCC1CCNCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1CCC(N1CCCn1nc(cc1C)C)CCNCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H29F3N4O/c1-16-13-17(2)29(27-16)12-4-11-28-20(7-8-21(28)30)9-10-26-15-18-5-3-6-19(14-18)22(23,24)25/h3,5-6,13-14,20,26H,4,7-12,15H2,1-2H3
• InChIKey: PSKGJYYFCPJSCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• IUPAC Traditional name: 1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-[2-({[3-(trifluoromethyl)phenyl]methyl}amino)ethyl]pyrrolidin-2-one
• Synonyms: 1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-5-(2-{[3-(trifluoromethyl)benzyl]amino}ethyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5554873
• LogD (pH = 7.4): 0.5335652
• Log P: 2.622184
• Molar Refractivity: 122.5999 cm^3
• Polarizability: 41.675617 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.58
• LOG S: -5.3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 9