3-cyclopropyl-6-[(oxolan-2-ylmethoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase编号: 685111
• 分子式: C12H16N4O2S
• 平均质量: 280.34604
• 单一同位素质量: 280.09939677
• SMILES: n12c(sc(n2)COCC2OCCC2)nnc1C1CC1
• Canonical SMILES: C1COC(C1)COCc1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C12H16N4O2S/c1-2-9(18-5-1)6-17-7-10-15-16-11(8-3-4-8)13-14-12(16)19-10/h8-9H,1-7H2
• InChIKey: CRJAYNSJYLRFCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-6-[(oxolan-2-ylmethoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC传统名: 3-cyclopropyl-6-[(oxolan-2-ylmethoxy)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 别名: 3-cyclopropyl-6-[(tetrahydrofuran-2-ylmethoxy)methyl][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): 1.0926367
• LogD (pH = 7.4): 1.0926387
• Log P: 1.0926387
• 摩尔折射率: 92.814 cm^3
• 极化性: 26.776255 Å^3
• 极化表面积: 61.54 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: 0.27
• LOG S: -1.48
• 极化表面积: 61.54 Å^2
• 可自由旋转的化学键: 5