3-ethyl-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylic acid

• ChemBase编号: 77038
• 分子式: C8H10N4O2S
• 平均质量: 226.2556
• 单一同位素质量: 226.05244658
• SMILES: S1C(C(=O)O)C(=Nn2c1nnc2CC)C
• Canonical SMILES: CC1=Nn2c(SC1C(=O)O)nnc2CC
• InChI: InChI=1S/C8H10N4O2S/c1-3-5-9-10-8-12(5)11-4(2)6(15-8)7(13)14/h6H,3H2,1-2H3,(H,13,14)
• InChIKey: FVLZGGJGEMIUFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylic acid
• IUPAC传统名: 3-ethyl-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylic acid
• 别名: 3-Ethyl-6-methyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylic acid

登记号

• MDL号: MFCD09998396
• PubChem SID: 162041937
• PubChem CID: 20109962

理论计算性质

• Acid pKa: 2.665759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3301363
• LogD (pH = 7.4): -2.5922785
• Log P: -2.3276827
• 摩尔折射率: 58.16 cm^3
• 极化性: 20.94005 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant