N-{[4-(4-fluorophenyl)-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-2,2-diphenylacetamide

• ChemBase ID: 747037
• Molecular Formular: C24H21FN4OS
• Molecular Mass: 432.5131432
• Monoisotopic Mass: 432.14201053
• SMILES: n1(c(nnc1CNC(=O)C(c1ccccc1)c1ccccc1)SC)c1ccc(cc1)F
• Canonical SMILES: CSc1nnc(n1c1ccc(cc1)F)CNC(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H21FN4OS/c1-31-24-28-27-21(29(24)20-14-12-19(25)13-15-20)16-26-23(30)22(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-15,22H,16H2,1H3,(H,26,30)
• InChIKey: KPAWCTQRBAFLAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.517495
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.760024
• LogD (pH = 7.4): 4.760036
• Log P: 4.7600393
• Molar Refractivity: 133.3068 cm^3
• Polarizability: 47.009045 Å^3
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.8
• LOG S: -7.1
• Polar Surface Area: 59.81 Å^2
• Rotatable Bonds: 6