(2E)-N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-3-(2-chlorophenyl)prop-2-enamide

• ChemBase ID: 546794
• Molecular Formular: C26H23ClN4O2S
• Molecular Mass: 491.00442
• Monoisotopic Mass: 490.12302468
• SMILES: n1(c(nnc1CNC(=O)/C=C/c1c(Cl)cccc1)SCc1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)/C=C/c2ccccc2Cl)nnc1SCc1ccccc1
• InChI: InChI=1S/C26H23ClN4O2S/c1-33-22-14-12-21(13-15-22)31-24(29-30-26(31)34-18-19-7-3-2-4-8-19)17-28-25(32)16-11-20-9-5-6-10-23(20)27/h2-16H,17-18H2,1H3,(H,28,32)/b16-11+
• InChIKey: GZQMMPPCBXHUOL-LFIBNONCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-3-(2-chlorophenyl)prop-2-enamide
• IUPAC Traditional name: (2E)-N-{[5-(benzylsulfanyl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]methyl}-3-(2-chlorophenyl)prop-2-enamide
• Synonyms: (2E)-N-{[5-(benzylthio)-4-(4-methoxyphenyl)-4H-1,2,4-triazol-3-yl]methyl}-3-(2-chlorophenyl)acrylamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.555873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.5326934
• LogD (pH = 7.4): 5.5327077
• Log P: 5.5327077
• Molar Refractivity: 150.045 cm^3
• Polarizability: 53.42071 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.91
• LOG S: -8.45
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 8