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

• ChemBase编号: 672882
• 分子式: C14H14N8S
• 平均质量: 326.37956
• 单一同位素质量: 326.10621349
• SMILES: n12c(sc(n1)c1cc(n3nnnc3C)ccc1)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)c1cccc(c1)n1nnnc1C
• InChI: InChI=1S/C14H14N8S/c1-3-5-12-16-17-14-22(12)18-13(23-14)10-6-4-7-11(8-10)21-9(2)15-19-20-21/h4,6-8H,3,5H2,1-2H3
• InChIKey: YBARGVZYBVRRRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(3-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}phenyl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 5-methyl-1-(3-{3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}phenyl)-1,2,3,4-tetrazole
• 别名: 6-[3-(5-methyl-1H-tetrazol-1-yl)phenyl]-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): 2.275671
• LogD (pH = 7.4): 2.275674
• Log P: 2.275674
• 摩尔折射率: 121.9711 cm^3
• 极化性: 33.072002 Å^3
• 极化表面积: 86.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -3.89
• 极化表面积: 86.68 Å^2
• 可自由旋转的化学键: 4