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

• ChemBase ID: 620434
• Molecular Formular: C10H14F3N3O3S
• Molecular Mass: 313.2966696
• Monoisotopic Mass: 313.07079698
• SMILES: S(=O)(=O)(c1cn(nc1)CC)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: CCn1ncc(c1)S(=O)(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C10H14F3N3O3S/c1-2-15-6-8(5-14-15)20(17,18)16-3-4-19-9(7-16)10(11,12)13/h5-6,9H,2-4,7H2,1H3
• InChIKey: HLFCJIKIKLDVCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.607657
• LogD (pH = 7.4): 0.6076596
• Log P: 0.6076596
• Molar Refractivity: 75.8561 cm^3
• Polarizability: 24.884459 Å^3
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.22
• LOG S: -2.53
• Polar Surface Area: 64.43 Å^2
• Rotatable Bonds: 3