3-propyl-N-{[4-(trifluoromethoxy)phenyl]methyl}-1H-pyrazole-5-carboxamide

• ChemBase ID: 407980
• Molecular Formular: C15H16F3N3O2
• Molecular Mass: 327.3016496
• Monoisotopic Mass: 327.11946143
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1ccc(OC(F)(F)F)cc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C15H16F3N3O2/c1-2-3-11-8-13(21-20-11)14(22)19-9-10-4-6-12(7-5-10)23-15(16,17)18/h4-8H,2-3,9H2,1H3,(H,19,22)(H,20,21)
• InChIKey: TVCPHDUSMVXWPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-N-{[4-(trifluoromethoxy)phenyl]methyl}-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 5-propyl-N-{[4-(trifluoromethoxy)phenyl]methyl}-2H-pyrazole-3-carboxamide
• Synonyms: 3-propyl-N-[4-(trifluoromethoxy)benzyl]-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.793443
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.7036593
• LogD (pH = 7.4): 3.7020962
• Log P: 3.7038066
• Molar Refractivity: 75.1003 cm^3
• Polarizability: 28.748417 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: 2.99
• LOG S: -4.14
• Polar Surface Area: 67.01 Å^2
• Rotatable Bonds: 7