3-cyclopentyl-6-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase编号: 587009
• 分子式: C12H16N4OS
• 平均质量: 264.34664
• 单一同位素质量: 264.10448215
• SMILES: n12c(sc(n1)C1COCC1)nnc2C1CCCC1
• Canonical SMILES: C1CCC(C1)c1nnc2n1nc(s2)C1CCOC1
• InChI: InChI=1S/C12H16N4OS/c1-2-4-8(3-1)10-13-14-12-16(10)15-11(18-12)9-5-6-17-7-9/h8-9H,1-7H2
• InChIKey: WZULTIQMHDZDIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-6-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC传统名: 3-cyclopentyl-6-(oxolan-3-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 别名: 3-cyclopentyl-6-(tetrahydrofuran-3-yl)[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): 1.869651
• LogD (pH = 7.4): 1.8696531
• Log P: 1.8696531
• 摩尔折射率: 91.3036 cm^3
• 极化性: 25.953089 Å^3
• 极化表面积: 52.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.55
• LOG S: -2.45
• 极化表面积: 52.31 Å^2
• 可自由旋转的化学键: 2