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

• ChemBase ID: 423635
• Molecular Formular: C16H16F3N3O2
• Molecular Mass: 339.3123496
• Monoisotopic Mass: 339.11946143
• SMILES: C(=O)(N1CC(OCC1)Cc1cc(C(F)(F)F)ccc1)c1c[nH]nc1
• Canonical SMILES: O=C(c1c[nH]nc1)N1CCOC(C1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2/c17-16(18,19)13-3-1-2-11(6-13)7-14-10-22(4-5-24-14)15(23)12-8-20-21-9-12/h1-3,6,8-9,14H,4-5,7,10H2,(H,20,21)
• InChIKey: OHTZSTGGOKCCRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.964603
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.307638
• LogD (pH = 7.4): 2.3064983
• Log P: 2.3076715
• Molar Refractivity: 82.7032 cm^3
• Polarizability: 29.933094 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.48
• LOG S: -4.25
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 3