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

• ChemBase编号: 662959
• 分子式: C14H20N6OS
• 平均质量: 320.4132
• 单一同位素质量: 320.14193029
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CC(c2ncc[nH]2)CCC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C14H20N6OS/c1-2-11-17-14(19-18-11)22-9-12(21)20-7-3-4-10(8-20)13-15-5-6-16-13/h5-6,10H,2-4,7-9H2,1H3,(H,15,16)(H,17,18,19)
• InChIKey: BOCCRNISXLHTLI-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-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[3-(1H-imidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-3-(1H-imidazol-2-yl)piperidine

理论计算性质

JChem

• Acid pKa: 8.253314
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6197182
• LogD (pH = 7.4): 1.3195325
• Log P: 1.2947816
• 摩尔折射率: 87.2885 cm^3
• 极化性: 32.747787 Å^3
• 极化表面积: 90.56 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: 2
• Log P: 0.69
• LOG S: -2.13
• 极化表面积: 90.56 Å^2
• 可自由旋转的化学键: 5