3-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-1-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}urea

• ChemBase ID: 706862
• Molecular Formular: C17H21F3N4O2
• Molecular Mass: 370.3694496
• Monoisotopic Mass: 370.16166059
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)NCC(c1c(C(F)(F)F)cccc1)O
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)NCC(c1ccccc1C(F)(F)F)O)C
• InChI: InChI=1S/C17H21F3N4O2/c1-4-11-10(2)23-24(3)15(11)22-16(26)21-9-14(25)12-7-5-6-8-13(12)17(18,19)20/h5-8,14,25H,4,9H2,1-3H3,(H2,21,22,26)
• InChIKey: QAFRIDAOGSGMOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-1-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}urea
• IUPAC Traditional name: 3-(4-ethyl-2,5-dimethylpyrazol-3-yl)-1-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}urea
• Synonyms: N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-N'-{2-hydroxy-2-[2-(trifluoromethyl)phenyl]ethyl}urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.573983
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.6790943
• LogD (pH = 7.4): 2.6795783
• Log P: 2.6795847
• Molar Refractivity: 103.4336 cm^3
• Polarizability: 33.507107 Å^3
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 3.12
• LOG S: -4.57
• Polar Surface Area: 79.18 Å^2
• Rotatable Bonds: 6