3-cyclopropyl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase编号: 576331
• 分子式: C16H16N4S
• 平均质量: 296.39004
• 单一同位素质量: 296.10956753
• SMILES: n12c(sc(n2)C2Cc3c(CC2)cccc3)nnc1C1CC1
• Canonical SMILES: c1ccc2c(c1)CC(CC2)c1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C16H16N4S/c1-2-4-12-9-13(8-5-10(12)3-1)15-19-20-14(11-6-7-11)17-18-16(20)21-15/h1-4,11,13H,5-9H2
• InChIKey: UAQFYVNTPRYJSM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC传统名: 3-cyclopropyl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 别名: 3-cyclopropyl-6-(1,2,3,4-tetrahydronaphthalen-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7197592
• LogD (pH = 7.4): 3.7197614
• Log P: 3.7197614
• 摩尔折射率: 105.2423 cm^3
• 极化性: 30.948196 Å^3
• 极化表面积: 43.08 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: 3
• 质子供体: 0
• Log P: 3.08
• LOG S: -3.99
• 极化表面积: 43.08 Å^2
• 可自由旋转的化学键: 2