N-{2-[(4-chlorophenyl)methoxy]ethyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 822176
• Molecular Formular: C14H13ClF3N3O2
• Molecular Mass: 347.7201296
• Monoisotopic Mass: 347.06483901
• SMILES: c1(cc([nH]n1)C(=O)NCCOCc1ccc(Cl)cc1)C(F)(F)F
• Canonical SMILES: Clc1ccc(cc1)COCCNC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C14H13ClF3N3O2/c15-10-3-1-9(2-4-10)8-23-6-5-19-13(22)11-7-12(21-20-11)14(16,17)18/h1-4,7H,5-6,8H2,(H,19,22)(H,20,21)
• InChIKey: PBAGMZPRVHMYIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-chlorophenyl)methoxy]ethyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-{2-[(4-chlorophenyl)methoxy]ethyl}-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-{2-[(4-chlorobenzyl)oxy]ethyl}-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.367303
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8164134
• LogD (pH = 7.4): 2.7736626
• Log P: 2.8169885
• Molar Refractivity: 79.6606 cm^3
• Polarizability: 28.993116 Å^3
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.62
• LOG S: -3.97
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7