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

• ChemBase ID: 743032
• Molecular Formular: C18H20F3N3O2
• Molecular Mass: 367.3655096
• Monoisotopic Mass: 367.15076156
• SMILES: c1(C(=O)N2CC(OCC2)Cc2cc(C(F)(F)F)ccc2)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3O2/c1-2-24-11-14(10-22-24)17(25)23-6-7-26-16(12-23)9-13-4-3-5-15(8-13)18(19,20)21/h3-5,8,10-11,16H,2,6-7,9,12H2,1H3
• InChIKey: KSJFTDISJKDKDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.788143
• LogD (pH = 7.4): 2.7881556
• Log P: 2.7881558
• Molar Refractivity: 102.6678 cm^3
• Polarizability: 33.484676 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.9
• LOG S: -4.95
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 3