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

• ChemBase编号: 411956
• 分子式: C10H11N7S
• 平均质量: 261.30624
• 单一同位素质量: 261.07966439
• SMILES: n12c(sc(n1)C(n1ncnc1)C)nnc2C1CC1
• Canonical SMILES: CC(c1nn2c(s1)nnc2C1CC1)n1cncn1
• InChI: InChI=1S/C10H11N7S/c1-6(16-5-11-4-12-16)9-15-17-8(7-2-3-7)13-14-10(17)18-9/h4-7H,2-3H2,1H3
• InChIKey: YOXZOWLEGUDJNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(1-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-1,2,4-triazole
• 别名: 3-cyclopropyl-6-[1-(1H-1,2,4-triazol-1-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): 0.8326499
• LogD (pH = 7.4): 0.8328482
• Log P: 0.8328507
• 摩尔折射率: 100.1762 cm^3
• 极化性: 24.208221 Å^3
• 极化表面积: 73.79 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: -0.34
• LOG S: -2.13
• 极化表面积: 73.79 Å^2
• 可自由旋转的化学键: 3