1-ethyl-4-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperazine-2,3-dione

• ChemBase编号: 403360
• 分子式: C10H14N4O2S
• 平均质量: 254.30876
• 单一同位素质量: 254.08374671
• SMILES: C1(=O)C(=O)N(CCN1Cc1c(nns1)C)CC
• Canonical SMILES: CCN1CCN(C(=O)C1=O)Cc1snnc1C
• InChI: InChI=1S/C10H14N4O2S/c1-3-13-4-5-14(10(16)9(13)15)6-8-7(2)11-12-17-8/h3-6H2,1-2H3
• InChIKey: RYJSFKSRQKLHOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperazine-2,3-dione
• IUPAC传统名: 1-ethyl-4-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperazine-2,3-dione
• 别名: 1-ethyl-4-[(4-methyl-1,2,3-thiadiazol-5-yl)methyl]piperazine-2,3-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2206301
• LogD (pH = 7.4): -0.2206292
• Log P: -0.2206292
• 摩尔折射率: 63.7356 cm^3
• 极化性: 23.740515 Å^3
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.93
• LOG S: -1.57
• 极化表面积: 66.4 Å^2
• 可自由旋转的化学键: 3