N-[(4-ethylphenyl)methyl]-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 431956
• Molecular Formular: C21H21F3N4O
• Molecular Mass: 402.4128496
• Monoisotopic Mass: 402.16674597
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1ccc(cc1)CC)C
• Canonical SMILES: CCc1ccc(cc1)CN(C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C21H21F3N4O/c1-3-15-7-9-16(10-8-15)12-27(2)20(29)19-14-28(26-25-19)13-17-5-4-6-18(11-17)21(22,23)24/h4-11,14H,3,12-13H2,1-2H3
• InChIKey: JRARZYDGVXCENB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(4-ethylphenyl)methyl]-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(4-ethylphenyl)methyl]-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-(4-ethylbenzyl)-N-methyl-1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.9888573
• LogD (pH = 7.4): 4.9888577
• Log P: 4.9888577
• Molar Refractivity: 116.6593 cm^3
• Polarizability: 38.37106 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: 4.26
• LOG S: -6.04
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5