N-{1-[4-(3-chlorophenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-(1-methyl-1H-pyrrol-3-yl)acetamide

• ChemBase ID: 552757
• Molecular Formular: C25H23ClF3N5OS
• Molecular Mass: 533.9962296
• Monoisotopic Mass: 533.12639372
• SMILES: n1(c(nnc1SCc1cc(C(F)(F)F)ccc1)C(NC(=O)Cc1cn(cc1)C)C)c1cc(Cl)ccc1
• Canonical SMILES: O=C(NC(c1nnc(n1c1cccc(c1)Cl)SCc1cccc(c1)C(F)(F)F)C)Cc1ccn(c1)C
• InChI: InChI=1S/C25H23ClF3N5OS/c1-16(30-22(35)12-17-9-10-33(2)14-17)23-31-32-24(34(23)21-8-4-7-20(26)13-21)36-15-18-5-3-6-19(11-18)25(27,28)29/h3-11,13-14,16H,12,15H2,1-2H3,(H,30,35)
• InChIKey: PASZOPKJMTYZTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-(3-chlorophenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]ethyl}-2-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC Traditional name: N-{1-[4-(3-chlorophenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-1,2,4-triazol-3-yl]ethyl}-2-(1-methylpyrrol-3-yl)acetamide
• Synonyms: N-[1-(4-(3-chlorophenyl)-5-{[3-(trifluoromethyl)benzyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-(1-methyl-1H-pyrrol-3-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.2716465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.9154477
• LogD (pH = 7.4): 5.9154544
• Log P: 5.9154596
• Molar Refractivity: 148.0106 cm^3
• Polarizability: 51.555847 Å^3
• Polar Surface Area: 64.74 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: 3.86
• LOG S: -9.86
• Polar Surface Area: 64.74 Å^2
• Rotatable Bonds: 8