3-{4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazol-1-yl}propanamide

• ChemBase ID: 596489
• Molecular Formular: C15H14F3N3O
• Molecular Mass: 309.2863696
• Monoisotopic Mass: 309.10889674
• SMILES: C(c1ccc(/C=C/c2cn(nc2)CCC(=O)N)cc1)(F)(F)F
• Canonical SMILES: NC(=O)CCn1ncc(c1)/C=C/c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C15H14F3N3O/c16-15(17,18)13-5-3-11(4-6-13)1-2-12-9-20-21(10-12)8-7-14(19)22/h1-6,9-10H,7-8H2,(H2,19,22)/b2-1+
• InChIKey: ZCZOSQGXSBQVHW-OWOJBTEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-pyrazol-1-yl}propanamide
• IUPAC Traditional name: 3-{4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrazol-1-yl}propanamide
• Synonyms: 3-(4-{(E)-2-[4-(trifluoromethyl)phenyl]vinyl}-1H-pyrazol-1-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.795765
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5267837
• LogD (pH = 7.4): 2.526848
• Log P: 2.5268488
• Molar Refractivity: 88.9961 cm^3
• Polarizability: 28.130152 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.6
• LOG S: -3.68
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 6