N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-N-{[4-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 401126
• Molecular Formular: C21H19F3N4O
• Molecular Mass: 400.3969696
• Monoisotopic Mass: 400.15109591
• SMILES: c1(nnn(c1)C/C=C/c1ccccc1)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)C/C=C/c1ccccc1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C21H19F3N4O/c1-27(14-17-9-11-18(12-10-17)21(22,23)24)20(29)19-15-28(26-25-19)13-5-8-16-6-3-2-4-7-16/h2-12,15H,13-14H2,1H3/b8-5+
• InChIKey: UGGNHUOLPFIVBK-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-N-{[4-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-methyl-1-[(2E)-3-phenylprop-2-en-1-yl]-N-{[4-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-methyl-1-[(2E)-3-phenyl-2-propen-1-yl]-N-[4-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.640783
• LogD (pH = 7.4): 4.6407833
• Log P: 4.6407833
• Molar Refractivity: 117.3357 cm^3
• Polarizability: 38.34078 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.83
• LOG S: -6.19
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6