4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine

• ChemBase ID: 646709
• Molecular Formular: C18H22F3N3O
• Molecular Mass: 353.3819896
• Monoisotopic Mass: 353.171497
• SMILES: c1(cn(nc1)CC)CN1CC(OCC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCn1ncc(c1)CN1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O/c1-2-24-12-15(10-22-24)11-23-6-7-25-17(13-23)9-14-4-3-5-16(8-14)18(19,20)21/h3-5,8,10,12,17H,2,6-7,9,11,13H2,1H3
• InChIKey: XKCUIBTWHSGESA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• IUPAC Traditional name: 4-[(1-ethylpyrazol-4-yl)methyl]-2-{[3-(trifluoromethyl)phenyl]methyl}morpholine
• Synonyms: 4-[(1-ethyl-1H-pyrazol-4-yl)methyl]-2-[3-(trifluoromethyl)benzyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3210397
• LogD (pH = 7.4): 3.3707345
• Log P: 3.43156
• Molar Refractivity: 102.3387 cm^3
• Polarizability: 33.81892 Å^3
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.5
• LOG S: -4.25
• Polar Surface Area: 30.29 Å^2
• Rotatable Bonds: 4