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

• ChemBase ID: 571462
• Molecular Formular: C13H22N6O2S
• Molecular Mass: 326.41778
• Monoisotopic Mass: 326.15249497
• SMILES: n1c([nH]nc1CC)SCC(=O)NCCCN1CC(=O)NCC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C13H22N6O2S/c1-2-10-16-13(18-17-10)22-9-12(21)14-4-3-6-19-7-5-15-11(20)8-19/h2-9H2,1H3,(H,14,21)(H,15,20)(H,16,17,18)
• InChIKey: DLWKURLTZPSNHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[3-(3-oxopiperazin-1-yl)propyl]acetamide
• IUPAC Traditional name: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(3-oxopiperazin-1-yl)propyl]acetamide
• Synonyms: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[3-(3-oxopiperazin-1-yl)propyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.251036
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2102495
• LogD (pH = 7.4): -0.45189562
• Log P: -0.46296674
• Molar Refractivity: 87.0731 cm^3
• Polarizability: 32.789703 Å^3
• Polar Surface Area: 103.01 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: 0.65
• LOG S: -2.14
• Polar Surface Area: 103.01 Å^2
• Rotatable Bonds: 8