N-{[4-(3-methoxyphenyl)-5-({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazol-3-yl]methyl}cyclobutanecarboxamide

• ChemBase ID: 848797
• Molecular Formular: C23H23F3N4O2S
• Molecular Mass: 476.5145296
• Monoisotopic Mass: 476.14938166
• SMILES: n1(c(nnc1CNC(=O)C1CCC1)SCc1cc(C(F)(F)F)ccc1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(nnc1CNC(=O)C1CCC1)SCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C23H23F3N4O2S/c1-32-19-10-4-9-18(12-19)30-20(13-27-21(31)16-6-3-7-16)28-29-22(30)33-14-15-5-2-8-17(11-15)23(24,25)26/h2,4-5,8-12,16H,3,6-7,13-14H2,1H3,(H,27,31)
• InChIKey: ODJCVCAQSUSFKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.046474
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.6714306
• LogD (pH = 7.4): 4.6714435
• Log P: 4.6714444
• Molar Refractivity: 132.7979 cm^3
• Polarizability: 46.10244 Å^3
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.37
• LOG S: -7.22
• Polar Surface Area: 69.04 Å^2
• Rotatable Bonds: 7