N-ethyl-N-[(5-methylfuran-2-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 388307
• Molecular Formular: C13H14F3N3O2
• Molecular Mass: 301.2643696
• Monoisotopic Mass: 301.10381136
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N(Cc1oc(cc1)C)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)C(F)(F)F)Cc1ccc(o1)C
• InChI: InChI=1S/C13H14F3N3O2/c1-3-19(7-9-5-4-8(2)21-9)12(20)10-6-11(18-17-10)13(14,15)16/h4-6H,3,7H2,1-2H3,(H,17,18)
• InChIKey: DXWQCMHDOJPOIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-N-[(5-methylfuran-2-yl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-ethyl-N-[(5-methylfuran-2-yl)methyl]-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-ethyl-N-[(5-methyl-2-furyl)methyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.332698
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0995886
• LogD (pH = 7.4): 2.0534885
• Log P: 2.1002111
• Molar Refractivity: 70.9982 cm^3
• Polarizability: 25.059366 Å^3
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.72
• LOG S: -2.87
• Polar Surface Area: 62.13 Å^2
• Rotatable Bonds: 5