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

• ChemBase编号: 77045
• 分子式: C12H16N4O2S
• 平均质量: 280.34604
• 单一同位素质量: 280.09939677
• SMILES: S1C(C(=O)O)C(=Nn2c1nnc2C1CCCCC1)C
• Canonical SMILES: OC(=O)C1Sc2nnc(n2N=C1C)C1CCCCC1
• InChI: InChI=1S/C12H16N4O2S/c1-7-9(11(17)18)19-12-14-13-10(16(12)15-7)8-5-3-2-4-6-8/h8-9H,2-6H2,1H3,(H,17,18)
• InChIKey: VNYWNNTUGNIVAX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD09998403
• PubChem SID: 162041944
• PubChem CID: 24277342

理论计算性质

• Acid pKa: 2.8356895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.90857184
• LogD (pH = 7.4): -1.1890254
• Log P: -0.9062838
• 摩尔折射率: 74.7353 cm^3
• 极化性: 27.527107 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