N-{[2-fluoro-4-(trifluoromethyl)phenyl]methyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase ID: 819286
• Molecular Formular: C16H17F4N3O
• Molecular Mass: 343.3192928
• Monoisotopic Mass: 343.13077506
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1c(cc(C(F)(F)F)cc1)F
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1ccc(cc1F)C(F)(F)F
• InChI: InChI=1S/C16H17F4N3O/c1-3-6-23-10(2)13(9-22-23)15(24)21-8-11-4-5-12(7-14(11)17)16(18,19)20/h4-5,7,9H,3,6,8H2,1-2H3,(H,21,24)
• InChIKey: WYDWARPEGVBQGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.63739
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.299293
• LogD (pH = 7.4): 3.2993367
• Log P: 3.2993374
• Molar Refractivity: 94.1615 cm^3
• Polarizability: 29.540316 Å^3
• Polar Surface Area: 46.92 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: 3.3
• LOG S: -4.52
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 6