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

• ChemBase编号: 425794
• 分子式: C13H17N5S2
• 平均质量: 307.43758
• 单一同位素质量: 307.09253757
• SMILES: n12c(sc(n2)CCc2c(ncs2)C)nnc1CC(C)C
• Canonical SMILES: CC(Cc1nnc2n1nc(s2)CCc1scnc1C)C
• InChI: InChI=1S/C13H17N5S2/c1-8(2)6-11-15-16-13-18(11)17-12(20-13)5-4-10-9(3)14-7-19-10/h7-8H,4-6H2,1-3H3
• InChIKey: BDXBPXXBHYYSBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-1,3-thiazole
• IUPAC传统名: 4-methyl-5-{2-[3-(2-methylpropyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]ethyl}-1,3-thiazole
• 别名: 3-isobutyl-6-[2-(4-methyl-1,3-thiazol-5-yl)ethyl][1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7004538
• LogD (pH = 7.4): 2.70199
• Log P: 2.7020094
• 摩尔折射率: 103.5441 cm^3
• 极化性: 30.238503 Å^3
• 极化表面积: 55.97 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: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.63
• 极化表面积: 55.97 Å^2
• 可自由旋转的化学键: 5