4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-2-(trifluoromethyl)morpholine

• ChemBase ID: 783814
• Molecular Formular: C11H16F3N3O3S
• Molecular Mass: 327.3232496
• Monoisotopic Mass: 327.08644705
• SMILES: S(=O)(=O)(c1c(n(nc1)CC)C)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: CCn1ncc(c1C)S(=O)(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C11H16F3N3O3S/c1-3-17-8(2)9(6-15-17)21(18,19)16-4-5-20-10(7-16)11(12,13)14/h6,10H,3-5,7H2,1-2H3
• InChIKey: QESKAUZFXJNZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-2-(trifluoromethyl)morpholine
• IUPAC Traditional name: 4-(1-ethyl-5-methylpyrazol-4-ylsulfonyl)-2-(trifluoromethyl)morpholine
• Synonyms: 4-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)sulfonyl]-2-(trifluoromethyl)morpholine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 1.68
• LOG S: -3.02

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8072109
• LogD (pH = 7.4): 0.80722076
• Log P: 0.80722094
• Molar Refractivity: 81.0058 cm^3
• Polarizability: 26.603745 Å^3
• Polar Surface Area: 64.43 Å^2