2-{3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl}acetic acid

• ChemBase编号: 77041
• 分子式: C12H16N4O2S
• 平均质量: 280.34604
• 单一同位素质量: 280.09939677
• SMILES: S1CC(=Nn2c1nnc2C1CCCCC1)CC(=O)O
• Canonical SMILES: OC(=O)CC1=Nn2c(SC1)nnc2C1CCCCC1
• InChI: InChI=1S/C12H16N4O2S/c17-10(18)6-9-7-19-12-14-13-11(16(12)15-9)8-4-2-1-3-5-8/h8H,1-7H2,(H,17,18)
• InChIKey: FJLBUUXNDDTHSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl}acetic acid
• IUPAC传统名: {3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl}acetic acid
• 别名: (3-Cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazin-6-yl)acetic acid; 6-(Carboxymethyl)-3-cyclohexyl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine

登记号

• MDL号: MFCD09998399
• PubChem SID: 162041940
• PubChem CID: 24277337

理论计算性质

• Acid pKa: 3.092373
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.99629486
• LogD (pH = 7.4): -1.2755872
• Log P: -0.9954182
• 摩尔折射率: 75.0993 cm^3
• 极化性: 27.524942 Å^3
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant