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

• ChemBase ID: 455676
• Molecular Formular: C19H16ClF3N4O
• Molecular Mass: 408.8047496
• Monoisotopic Mass: 408.09647349
• SMILES: c1(nnn(c1)Cc1c(Cl)cccc1)C(=O)NCCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1Cl)NCCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H16ClF3N4O/c20-16-7-2-1-5-14(16)11-27-12-17(25-26-27)18(28)24-9-8-13-4-3-6-15(10-13)19(21,22)23/h1-7,10,12H,8-9,11H2,(H,24,28)
• InChIKey: QFYGKKCZSAWJOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.718564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.699897
• LogD (pH = 7.4): 4.6998787
• Log P: 4.6998973
• Molar Refractivity: 111.6802 cm^3
• Polarizability: 36.754658 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.18
• LOG S: -6.76
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6