N-ethyl-N-(2-hydroxyethyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide

• ChemBase ID: 766943
• Molecular Formular: C16H18F3N3O3
• Molecular Mass: 357.3276296
• Monoisotopic Mass: 357.13002611
• SMILES: c1(n[nH]c(c1)COc1cc(C(F)(F)F)ccc1)C(=O)N(CCO)CC
• Canonical SMILES: OCCN(C(=O)c1n[nH]c(c1)COc1cccc(c1)C(F)(F)F)CC
• InChI: InChI=1S/C16H18F3N3O3/c1-2-22(6-7-23)15(24)14-9-12(20-21-14)10-25-13-5-3-4-11(8-13)16(17,18)19/h3-5,8-9,23H,2,6-7,10H2,1H3,(H,20,21)
• InChIKey: FZJHQEFFAXKFCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-(2-hydroxyethyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: N-ethyl-N-(2-hydroxyethyl)-5-[3-(trifluoromethyl)phenoxymethyl]-1H-pyrazole-3-carboxamide
• Synonyms: N-ethyl-N-(2-hydroxyethyl)-5-{[3-(trifluoromethyl)phenoxy]methyl}-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.082
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9926176
• LogD (pH = 7.4): 1.9917498
• Log P: 1.99263
• Molar Refractivity: 86.2131 cm^3
• Polarizability: 31.317467 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.87
• LOG S: -2.55
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 8