3-(4-hydroxyphenyl)-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-phenylpropanamide

• ChemBase ID: 349084
• Molecular Formular: C26H26N4O3S
• Molecular Mass: 474.57464
• Monoisotopic Mass: 474.17256171
• SMILES: n1(c(nnc1CNC(=O)C(Cc1ccc(cc1)O)c1ccccc1)SC)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1c(CNC(=O)C(c2ccccc2)Cc2ccc(cc2)O)nnc1SC
• InChI: InChI=1S/C26H26N4O3S/c1-33-22-14-10-20(11-15-22)30-24(28-29-26(30)34-2)17-27-25(32)23(19-6-4-3-5-7-19)16-18-8-12-21(31)13-9-18/h3-15,23,31H,16-17H2,1-2H3,(H,27,32)
• InChIKey: PHSBHAOTNPPOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-hydroxyphenyl)-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2-phenylpropanamide
• IUPAC Traditional name: 3-(4-hydroxyphenyl)-N-{[4-(4-methoxyphenyl)-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-2-phenylpropanamide
• Synonyms: 3-(4-hydroxyphenyl)-N-{[4-(4-methoxyphenyl)-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-2-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.504634
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 4.600611
• LogD (pH = 7.4): 4.5972896
• Log P: 4.6006694
• Molar Refractivity: 146.1355 cm^3
• Polarizability: 52.32473 Å^3
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.52
• LOG S: -5.37
• Polar Surface Area: 89.27 Å^2
• Rotatable Bonds: 7