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

• ChemBase ID: 517723
• Molecular Formular: C13H18N6OS
• Molecular Mass: 306.38662
• Monoisotopic Mass: 306.12628023
• SMILES: n1c([nH]nc1CC)SCC(=O)NCCNc1cnccc1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCCNc1cccnc1
• InChI: InChI=1S/C13H18N6OS/c1-2-11-17-13(19-18-11)21-9-12(20)16-7-6-15-10-4-3-5-14-8-10/h3-5,8,15H,2,6-7,9H2,1H3,(H,16,20)(H,17,18,19)
• InChIKey: AKSCYLNWVQLEPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.247238
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.6051463
• LogD (pH = 7.4): 0.823664
• Log P: 0.8851816
• Molar Refractivity: 85.48 cm^3
• Polarizability: 31.372622 Å^3
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.62
• LOG S: -2.82
• Polar Surface Area: 95.59 Å^2
• Rotatable Bonds: 8