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

• ChemBase ID: 572178
• Molecular Formular: C23H26F3N5O2S
• Molecular Mass: 493.5450496
• Monoisotopic Mass: 493.17593076
• SMILES: n1(c(nnc1CNC(=O)Cc1cc(C(F)(F)F)ccc1)SCCN(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1c(CNC(=O)Cc2cccc(c2)C(F)(F)F)nnc1SCCN(C)C
• InChI: InChI=1S/C23H26F3N5O2S/c1-30(2)10-11-34-22-29-28-20(31(22)18-8-5-9-19(14-18)33-3)15-27-21(32)13-16-6-4-7-17(12-16)23(24,25)26/h4-9,12,14H,10-11,13,15H2,1-3H3,(H,27,32)
• InChIKey: PMIOXZBREOUJOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.933859
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.6236428
• LogD (pH = 7.4): 2.3880937
• Log P: 3.4196835
• Molar Refractivity: 139.0801 cm^3
• Polarizability: 48.343422 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.13
• LOG S: -5.85
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 8