2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[2-(pyridin-3-ylformamido)ethyl]acetamide

• ChemBase ID: 426756
• Molecular Formular: C14H18N6O2S
• Molecular Mass: 334.39672
• Monoisotopic Mass: 334.12119485
• SMILES: n1c([nH]nc1CC)SCC(=O)NCCNC(=O)c1cnccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCCNC(=O)c1cccnc1
• InChI: InChI=1S/C14H18N6O2S/c1-2-11-18-14(20-19-11)23-9-12(21)16-6-7-17-13(22)10-4-3-5-15-8-10/h3-5,8H,2,6-7,9H2,1H3,(H,16,21)(H,17,22)(H,18,19,20)
• InChIKey: PIAVPYBRYZMEKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[2-(pyridin-3-ylformamido)ethyl]acetamide
• IUPAC Traditional name: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(pyridin-3-ylformamido)ethyl]acetamide
• Synonyms: N-[2-({2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}amino)ethyl]nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246387
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.3359235
• LogD (pH = 7.4): 0.2856667
• Log P: 0.3418284
• Molar Refractivity: 89.2613 cm^3
• Polarizability: 33.108513 Å^3
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.82
• LOG S: -2.34
• Polar Surface Area: 112.66 Å^2
• Rotatable Bonds: 8