3-propyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 850630
• Molecular Formular: C14H15F3N4O
• Molecular Mass: 312.2903096
• Monoisotopic Mass: 312.11979578
• SMILES: c1(C(=O)NC(C(F)(F)F)c2ncccc2)[nH]nc(c1)CCC
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(C(F)(F)F)c1ccccn1
• InChI: InChI=1S/C14H15F3N4O/c1-2-5-9-8-11(21-20-9)13(22)19-12(14(15,16)17)10-6-3-4-7-18-10/h3-4,6-8,12H,2,5H2,1H3,(H,19,22)(H,20,21)
• InChIKey: OGGYGYPHXFNONT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-propyl-N-[2,2,2-trifluoro-1-(pyridin-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• Synonyms: 3-propyl-N-[2,2,2-trifluoro-1-(2-pyridinyl)ethyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.828726
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.295075
• LogD (pH = 7.4): 2.2892005
• Log P: 2.3035471
• Molar Refractivity: 74.5463 cm^3
• Polarizability: 27.179188 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.81
• LOG S: -1.72
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6