3,5-dimethyl-1-{1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl}-1H-pyrazole

• ChemBase ID: 689929
• Molecular Formular: C16H18F3N3
• Molecular Mass: 309.3294296
• Monoisotopic Mass: 309.14528225
• SMILES: n1(nc(cc1C)C)C1CN(Cc2c(c(c(cc2)F)F)F)CC1
• Canonical SMILES: Cc1nn(c(c1)C)C1CCN(C1)Cc1ccc(c(c1F)F)F
• InChI: InChI=1S/C16H18F3N3/c1-10-7-11(2)22(20-10)13-5-6-21(9-13)8-12-3-4-14(17)16(19)15(12)18/h3-4,7,13H,5-6,8-9H2,1-2H3
• InChIKey: BWWSYLIEJDIEND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-{1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl}-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-1-{1-[(2,3,4-trifluorophenyl)methyl]pyrrolidin-3-yl}pyrazole
• Synonyms: 3,5-dimethyl-1-[1-(2,3,4-trifluorobenzyl)-3-pyrrolidinyl]-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5948529
• LogD (pH = 7.4): 2.7667716
• Log P: 2.8514626
• Molar Refractivity: 90.5501 cm^3
• Polarizability: 29.25879 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.79
• LOG S: -2.83
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 3