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

• ChemBase ID: 478003
• Molecular Formular: C20H18F3N5O3
• Molecular Mass: 433.3838296
• Monoisotopic Mass: 433.13617412
• SMILES: c1(nnn(c1)CCNC(=O)c1c(C(F)(F)F)cccc1)C(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)c1nnn(c1)CCNC(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H18F3N5O3/c1-31-14-8-6-13(7-9-14)25-19(30)17-12-28(27-26-17)11-10-24-18(29)15-4-2-3-5-16(15)20(21,22)23/h2-9,12H,10-11H2,1H3,(H,24,29)(H,25,30)
• InChIKey: PJWXGHQBULCCBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-methoxyphenyl)-1-(2-{[2-(trifluoromethyl)phenyl]formamido}ethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-(4-methoxyphenyl)-1-(2-{[2-(trifluoromethyl)phenyl]formamido}ethyl)-1,2,3-triazole-4-carboxamide
• Synonyms: N-(4-methoxyphenyl)-1-(2-{[2-(trifluoromethyl)benzoyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.591344
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.0941792
• LogD (pH = 7.4): 3.0941532
• Log P: 3.0941796
• Molar Refractivity: 118.9809 cm^3
• Polarizability: 38.72498 Å^3
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.51
• LOG S: -5.74
• Polar Surface Area: 98.14 Å^2
• Rotatable Bonds: 6