N-(cyclohex-1-en-1-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 680374
• Molecular Formular: C12H14F3N3O
• Molecular Mass: 273.2542696
• Monoisotopic Mass: 273.10889674
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NCC1=CCCCC1
• Canonical SMILES: O=C(c1[nH]nc(c1)C(F)(F)F)NCC1=CCCCC1
• InChI: InChI=1S/C12H14F3N3O/c13-12(14,15)10-6-9(17-18-10)11(19)16-7-8-4-2-1-3-5-8/h4,6H,1-3,5,7H2,(H,16,19)(H,17,18)
• InChIKey: LMAZQNKYKAPSTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclohex-1-en-1-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-(cyclohex-1-en-1-ylmethyl)-5-(trifluoromethyl)-2H-pyrazole-3-carboxamide
• Synonyms: N-(cyclohex-1-en-1-ylmethyl)-3-(trifluoromethyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.364545
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.321525
• LogD (pH = 7.4): 2.278516
• Log P: 2.3221035
• Molar Refractivity: 65.7177 cm^3
• Polarizability: 23.14983 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 2.36
• LOG S: -3.21
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 4