N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 609073
• Molecular Formular: C17H17F3N6O
• Molecular Mass: 378.3516896
• Monoisotopic Mass: 378.14159385
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)NCc1nn(c(c1)C)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)NCc1nn(c(c1)C)C
• InChI: InChI=1S/C17H17F3N6O/c1-11-7-13(23-25(11)2)8-21-16(27)15-10-26(24-22-15)9-12-5-3-4-6-14(12)17(18,19)20/h3-7,10H,8-9H2,1-2H3,(H,21,27)
• InChIKey: HFEQMMPDMIXICI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(1,5-dimethylpyrazol-3-yl)methyl]-1-{[2-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-[(1,5-dimethyl-1H-pyrazol-3-yl)methyl]-1-[2-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.544438
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5159624
• LogD (pH = 7.4): 2.5160556
• Log P: 2.5160847
• Molar Refractivity: 115.6513 cm^3
• Polarizability: 33.44075 Å^3
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.72
• LOG S: -5.77
• Polar Surface Area: 77.63 Å^2
• Rotatable Bonds: 5