4-(3-propyl-1H-pyrazole-4-carbonyl)-2-(trifluoromethyl)morpholine

• ChemBase ID: 667819
• Molecular Formular: C12H16F3N3O2
• Molecular Mass: 291.2695496
• Monoisotopic Mass: 291.11946143
• SMILES: c1(C(=O)N2CC(C(F)(F)F)OCC2)c(n[nH]c1)CCC
• Canonical SMILES: CCCc1n[nH]cc1C(=O)N1CCOC(C1)C(F)(F)F
• InChI: InChI=1S/C12H16F3N3O2/c1-2-3-9-8(6-16-17-9)11(19)18-4-5-20-10(7-18)12(13,14)15/h6,10H,2-5,7H2,1H3,(H,16,17)
• InChIKey: UVLOBZMECPQKGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-propyl-1H-pyrazole-4-carbonyl)-2-(trifluoromethyl)morpholine
• IUPAC Traditional name: 4-(3-propyl-1H-pyrazole-4-carbonyl)-2-(trifluoromethyl)morpholine
• Synonyms: 4-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-2-(trifluoromethyl)morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.445868
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.64811
• LogD (pH = 7.4): 1.6482191
• Log P: 1.6482598
• Molar Refractivity: 66.6314 cm^3
• Polarizability: 24.126158 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: 1.04
• LOG S: -2.21
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 4