2-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-1,3-benzothiazole

• ChemBase编号: 460366
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2ncnn2CC)CC1
• Canonical SMILES: CCn1ncnc1CN1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C16H20N6S/c1-2-22-15(17-12-18-22)11-20-7-9-21(10-8-20)16-19-13-5-3-4-6-14(13)23-16/h3-6,12H,2,7-11H2,1H3
• InChIKey: UZUWEIWAPZCGLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-1,3-benzothiazole
• IUPAC传统名: 2-{4-[(2-ethyl-1,2,4-triazol-3-yl)methyl]piperazin-1-yl}-1,3-benzothiazole
• 别名: 2-{4-[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl}-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.3407357
• LogD (pH = 7.4): 2.6430666
• Log P: 2.648673
• 摩尔折射率: 103.8464 cm^3
• 极化性: 35.873524 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.32
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4