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

• ChemBase ID: 685322
• Molecular Formular: C11H13N5OS
• Molecular Mass: 263.31882
• Monoisotopic Mass: 263.08408106
• SMILES: n1[nH]c(cn1)SCCNC(=O)Cc1ncccc1
• Canonical SMILES: O=C(Cc1ccccn1)NCCSc1cnn[nH]1
• InChI: InChI=1S/C11H13N5OS/c17-10(7-9-3-1-2-4-12-9)13-5-6-18-11-8-14-16-15-11/h1-4,8H,5-7H2,(H,13,17)(H,14,15,16)
• InChIKey: HFEUDCKIXPBBSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]acetamide
• IUPAC Traditional name: 2-(pyridin-2-yl)-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]acetamide
• Synonyms: 2-pyridin-2-yl-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5641313
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34786412
• LogD (pH = 7.4): 0.15884764
• Log P: 0.3787572
• Molar Refractivity: 69.9044 cm^3
• Polarizability: 26.61657 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.45
• LOG S: -0.75
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 6