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

• ChemBase ID: 339470
• Molecular Formular: C19H16F4N4O
• Molecular Mass: 392.3501528
• Monoisotopic Mass: 392.12602403
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C19H16F4N4O/c1-26(10-13-2-6-15(7-3-13)19(21,22)23)18(28)17-12-27(25-24-17)11-14-4-8-16(20)9-5-14/h2-9,12H,10-11H2,1H3
• InChIKey: NSWCSUZUPJBUDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polarizability: 34.595585 Å^3
• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.173569
• LogD (pH = 7.4): 4.173569
• Log P: 4.173569
• Molar Refractivity: 107.2335 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 51.02 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 3.37
• LOG S: -5.41