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

• ChemBase ID: 774245
• Molecular Formular: C19H18F3N5O4S
• Molecular Mass: 469.4375296
• Monoisotopic Mass: 469.10315974
• SMILES: S(=O)(=O)(c1c(C(F)(F)F)cccc1)NCCn1nnc(C(=O)Nc2c(OC)cccc2)c1
• Canonical SMILES: COc1ccccc1NC(=O)c1nnn(c1)CCNS(=O)(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H18F3N5O4S/c1-31-16-8-4-3-7-14(16)24-18(28)15-12-27(26-25-15)11-10-23-32(29,30)17-9-5-2-6-13(17)19(20,21)22/h2-9,12,23H,10-11H2,1H3,(H,24,28)
• InChIKey: GNXGSWFDNPGBLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.882784
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.8494105
• LogD (pH = 7.4): 2.837132
• Log P: 2.84957
• Molar Refractivity: 122.0604 cm^3
• Polarizability: 41.25038 Å^3
• Polar Surface Area: 115.21 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 2
• Log P: 2.87
• LOG S: -4.91
• Polar Surface Area: 115.21 Å^2
• Rotatable Bonds: 6