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

• ChemBase编号: 571462
• 分子式: C13H22N6O2S
• 平均质量: 326.41778
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-N-[3-(3-oxopiperazin-1-yl)propyl]acetamide
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(3-oxopiperazin-1-yl)propyl]acetamide
• 别名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]-N-[3-(3-oxopiperazin-1-yl)propyl]acetamide

理论计算性质

JChem

• Acid pKa: 8.251036
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.2102495
• LogD (pH = 7.4): -0.45189562
• Log P: -0.46296674
• 摩尔折射率: 87.0731 cm^3
• 极化性: 32.789703 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 0.65
• LOG S: -2.14
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 8