N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(pyridin-2-yl)piperidine-3-carboxamide

• ChemBase ID: 714028
• Molecular Formular: C18H26N6OS
• Molecular Mass: 374.50364
• Monoisotopic Mass: 374.18888048
• SMILES: n1(c(nnc1C)SCCNC(=O)C1CN(c2ncccc2)CCC1)CC
• Canonical SMILES: CCn1c(SCCNC(=O)C2CCCN(C2)c2ccccn2)nnc1C
• InChI: InChI=1S/C18H26N6OS/c1-3-24-14(2)21-22-18(24)26-12-10-20-17(25)15-7-6-11-23(13-15)16-8-4-5-9-19-16/h4-5,8-9,15H,3,6-7,10-13H2,1-2H3,(H,20,25)
• InChIKey: IHSNJTAONAEBAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(pyridin-2-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-{2-[(4-ethyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-1-(pyridin-2-yl)piperidine-3-carboxamide
• Synonyms: N-{2-[(4-ethyl-5-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-1-pyridin-2-ylpiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.314932
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.7027818
• LogD (pH = 7.4): 1.5392667
• Log P: 1.582956
• Molar Refractivity: 107.3714 cm^3
• Polarizability: 39.76204 Å^3
• Polar Surface Area: 75.94 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: 1.39
• LOG S: -3.12
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7