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

• ChemBase编号: 540926
• 分子式: C12H17N7S
• 平均质量: 291.37528
• 单一同位素质量: 291.12661458
• SMILES: n12c(sc(n2)CCc2n(cnn2)C)nnc1CC(C)C
• Canonical SMILES: CC(Cc1nnc2n1nc(s2)CCc1nncn1C)C
• InChI: InChI=1S/C12H17N7S/c1-8(2)6-10-15-16-12-19(10)17-11(20-12)5-4-9-14-13-7-18(9)3/h7-8H,4-6H2,1-3H3
• InChIKey: KOAVCEKEUKOIBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-methyl-3-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-1,2,4-triazole
• 别名: 3-isobutyl-6-[2-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.7888662
• LogD (pH = 7.4): 0.7897606
• Log P: 0.789772
• 摩尔折射率: 101.2992 cm^3
• 极化性: 28.42078 Å^3
• 极化表面积: 73.79 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: 5
• 质子供体: 0
• Log P: 1.17
• LOG S: -2.32
• 极化表面积: 73.79 Å^2
• 可自由旋转的化学键: 5