5-methyl-1-(2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 432665
• 分子式: C10H14N8S
• 平均质量: 278.33676
• 单一同位素质量: 278.10621349
• SMILES: n12c(sc(n1)CCn1nnnc1C)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)CCn1nnnc1C
• InChI: InChI=1S/C10H14N8S/c1-3-4-8-12-13-10-18(8)14-9(19-10)5-6-17-7(2)11-15-16-17/h3-6H2,1-2H3
• InChIKey: JQGKEZNGOHOZQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-methyl-1-(2-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-1,2,3,4-tetrazole
• 别名: 6-[2-(5-methyl-1H-tetrazol-1-yl)ethyl]-3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.6275942
• LogD (pH = 7.4): 0.62759763
• Log P: 0.6275977
• 摩尔折射率: 106.0502 cm^3
• 极化性: 25.783249 Å^3
• 极化表面积: 86.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.57
• LOG S: -1.72
• 极化表面积: 86.68 Å^2
• 可自由旋转的化学键: 5