N-{[3-(2-methoxyethoxy)phenyl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 765711
• Molecular Formular: C15H16F3N3O3
• Molecular Mass: 343.3010496
• Monoisotopic Mass: 343.11437605
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCc1cc(OCCOC)ccc1
• Canonical SMILES: COCCOc1cccc(c1)CNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O3/c1-23-5-6-24-11-4-2-3-10(7-11)9-19-14(22)12-8-13(21-20-12)15(16,17)18/h2-4,7-8H,5-6,9H2,1H3,(H,19,22)(H,20,21)
• InChIKey: QAHRSFLGSCYKBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(2-methoxyethoxy)phenyl]methyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{[3-(2-methoxyethoxy)phenyl]methyl}-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[3-(2-methoxyethoxy)benzyl]-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.364243
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0546935
• LogD (pH = 7.4): 2.011656
• Log P: 2.0552723
• Molar Refractivity: 81.319 cm^3
• Polarizability: 29.580265 Å^3
• Polar Surface Area: 76.24 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: 1.55
• LOG S: -3.03
• Polar Surface Area: 76.24 Å^2
• Rotatable Bonds: 8