N-[(2,6-dimethoxyphenyl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 369593
• Molecular Formular: C20H19F3N4O3
• Molecular Mass: 420.3850696
• Monoisotopic Mass: 420.14092515
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)NCc1c(OC)cccc1OC
• Canonical SMILES: COc1cccc(c1CNC(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)OC
• InChI: InChI=1S/C20H19F3N4O3/c1-29-17-7-4-8-18(30-2)15(17)10-24-19(28)16-12-27(26-25-16)11-13-5-3-6-14(9-13)20(21,22)23/h3-9,12H,10-11H2,1-2H3,(H,24,28)
• InChIKey: PCMVGNQOYLSWCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,6-dimethoxyphenyl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[(2,6-dimethoxyphenyl)methyl]-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• Synonyms: N-(2,6-dimethoxybenzyl)-1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 3.4918485
• LogD (pH = 7.4): 3.491815
• Log P: 3.491849
• Molar Refractivity: 115.0468 cm^3
• Polarizability: 38.096268 Å^3
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 11.457244
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.35
• LOG S: -6.07
• Polar Surface Area: 78.27 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6