1-(1-ethyl-1H-pyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea

• ChemBase ID: 512231
• Molecular Formular: C8H11F3N4O
• Molecular Mass: 236.1943496
• Monoisotopic Mass: 236.08849565
• SMILES: c1(cn(nc1)CC)NC(=O)NCC(F)(F)F
• Canonical SMILES: CCn1ncc(c1)NC(=O)NCC(F)(F)F
• InChI: InChI=1S/C8H11F3N4O/c1-2-15-4-6(3-13-15)14-7(16)12-5-8(9,10)11/h3-4H,2,5H2,1H3,(H2,12,14,16)
• InChIKey: ZGNYUPUQGGNBLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-pyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea
• IUPAC Traditional name: 1-(1-ethylpyrazol-4-yl)-3-(2,2,2-trifluoroethyl)urea
• Synonyms: N-(1-ethyl-1H-pyrazol-4-yl)-N'-(2,2,2-trifluoroethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.382489
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.8408303
• LogD (pH = 7.4): 0.84080774
• Log P: 0.84085095
• Molar Refractivity: 63.5965 cm^3
• Polarizability: 18.218569 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 1.33
• LOG S: -2.06
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4