ethyl 2-{3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl}acetate

• ChemBase编号: 231838
• 分子式: C9H12N4O2S
• 平均质量: 240.28218
• 单一同位素质量: 240.06809664
• SMILES: n12c(nnc2C)SCC(=N1)CC(=O)OCC
• Canonical SMILES: CCOC(=O)CC1=Nn2c(SC1)nnc2C
• InChI: InChI=1S/C9H12N4O2S/c1-3-15-8(14)4-7-5-16-9-11-10-6(2)13(9)12-7/h3-5H2,1-2H3
• InChIKey: LZRLARKVVRRYJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-{3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl}acetate
• IUPAC传统名: ethyl 2-{3-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl}acetate
• 别名: (3-Methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)-acetic acid ethyl ester

登记号

• MDL号: MFCD04610472
• PubChem SID: 164287748
• PubChem CID: 3671620

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.342841
• LogD (pH = 7.4): -0.0984743
• Log P: 0.005438557
• 摩尔折射率: 63.4148 cm^3
• 极化性: 22.997557 Å^3
• 极化表面积: 69.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.102

产品相关信息

• 纯度: 95%