4-(1H-pyrazol-3-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}benzamide

• ChemBase ID: 323056
• Molecular Formular: C19H16F3N3O
• Molecular Mass: 359.3450496
• Monoisotopic Mass: 359.12454681
• SMILES: C(c1cc(CCNC(=O)c2ccc(c3n[nH]cc3)cc2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1ccc(cc1)c1n[nH]cc1)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H16F3N3O/c20-19(21,22)16-3-1-2-13(12-16)8-10-23-18(26)15-6-4-14(5-7-15)17-9-11-24-25-17/h1-7,9,11-12H,8,10H2,(H,23,26)(H,24,25)
• InChIKey: JNPKOZBJGBYDMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-3-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}benzamide
• IUPAC Traditional name: 4-(1H-pyrazol-3-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}benzamide
• Synonyms: 4-(1H-pyrazol-3-yl)-N-{2-[3-(trifluoromethyl)phenyl]ethyl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.38052
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.2756557
• LogD (pH = 7.4): 4.2758026
• Log P: 4.2758045
• Molar Refractivity: 93.826 cm^3
• Polarizability: 35.14499 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.34
• LOG S: -4.67
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 6