2-{4-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one

• ChemBase ID: 664331
• Molecular Formular: C16H22F3N5O2
• Molecular Mass: 373.3733896
• Monoisotopic Mass: 373.17255963
• SMILES: c1(cc(nn1C)C(F)(F)F)C(=O)N1CCN(CC(=O)N2CCCC2)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(F)(F)F)N1CCN(CC1)CC(=O)N1CCCC1
• InChI: InChI=1S/C16H22F3N5O2/c1-21-12(10-13(20-21)16(17,18)19)15(26)24-8-6-22(7-9-24)11-14(25)23-4-2-3-5-23/h10H,2-9,11H2,1H3
• InChIKey: SDPXALQYEYGWSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[1-methyl-3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-{4-[2-methyl-5-(trifluoromethyl)pyrazole-3-carbonyl]piperazin-1-yl}-1-(pyrrolidin-1-yl)ethanone
• Synonyms: 1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.09101841
• LogD (pH = 7.4): 0.24751978
• Log P: 0.2541081
• Molar Refractivity: 100.6037 cm^3
• Polarizability: 32.731293 Å^3
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.02
• LOG S: -3.21
• Polar Surface Area: 61.68 Å^2
• Rotatable Bonds: 4