4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2-(trifluoromethyl)morpholine

• ChemBase ID: 434722
• Molecular Formular: C14H20F3N3O2
• Molecular Mass: 319.3227096
• Monoisotopic Mass: 319.15076156
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CC(C(F)(F)F)OCC1
• Canonical SMILES: CC(Cc1nn(c(c1)C(=O)N1CCOC(C1)C(F)(F)F)C)C
• InChI: InChI=1S/C14H20F3N3O2/c1-9(2)6-10-7-11(19(3)18-10)13(21)20-4-5-22-12(8-20)14(15,16)17/h7,9,12H,4-6,8H2,1-3H3
• InChIKey: TWRHQPLQYKTBFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-2-(trifluoromethyl)morpholine
• IUPAC Traditional name: 4-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-2-(trifluoromethyl)morpholine
• Synonyms: 4-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2-(trifluoromethyl)morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.978872
• LogD (pH = 7.4): 1.978955
• Log P: 1.9789561
• Molar Refractivity: 86.2735 cm^3
• Polarizability: 27.651731 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.62
• LOG S: -2.06
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 4