3-propyl-6-{pyrazolo[1,5-a]pyrimidin-3-yl}-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase编号: 729277
• 分子式: C12H11N7S
• 平均质量: 285.32764
• 单一同位素质量: 285.07966439
• SMILES: n12c(sc(n1)c1c3n(nc1)cccn3)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)c1cnn2c1nccc2
• InChI: InChI=1S/C12H11N7S/c1-2-4-9-15-16-12-19(9)17-11(20-12)8-7-14-18-6-3-5-13-10(8)18/h3,5-7H,2,4H2,1H3
• InChIKey: DYEMSRQFGUDRDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-6-{pyrazolo[1,5-a]pyrimidin-3-yl}-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC传统名: 3-propyl-6-{pyrazolo[1,5-a]pyrimidin-3-yl}-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 别名: 3-(3-propyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)pyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7949032
• LogD (pH = 7.4): 1.7949117
• Log P: 1.7949119
• 摩尔折射率: 118.3111 cm^3
• 极化性: 28.086546 Å^3
• 极化表面积: 73.27 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.86
• LOG S: -2.02
• 极化表面积: 73.27 Å^2
• 可自由旋转的化学键: 3