2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 697102
• 分子式: C14H19N5OS2
• 平均质量: 337.46356
• 单一同位素质量: 337.10310225
• SMILES: n1c([nH]nc1CC)SCC(=O)N1C(c2nccs2)CCCC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCCCC1c1nccs1
• InChI: InChI=1S/C14H19N5OS2/c1-2-11-16-14(18-17-11)22-9-12(20)19-7-4-3-5-10(19)13-15-6-8-21-13/h6,8,10H,2-5,7,9H2,1H3,(H,16,17,18)
• InChIKey: DIPGIZXAGSHLDY-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]-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[2-(1,3-thiazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-2-(1,3-thiazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 8.246327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.448687
• LogD (pH = 7.4): 2.3935177
• Log P: 2.4496222
• 摩尔折射率: 89.2861 cm^3
• 极化性: 33.731865 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -4.49
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4