3-cyclopropyl-6-(2,3-dihydro-1H-inden-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase编号: 627585
• 分子式: C16H16N4S
• 平均质量: 296.39004
• 单一同位素质量: 296.10956753
• SMILES: n12c(sc(n2)CC2c3c(CC2)cccc3)nnc1C1CC1
• Canonical SMILES: c1ccc2c(c1)C(CC2)Cc1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C16H16N4S/c1-2-4-13-10(3-1)5-8-12(13)9-14-19-20-15(11-6-7-11)17-18-16(20)21-14/h1-4,11-12H,5-9H2
• InChIKey: NWQHDYGEMLDGBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-6-(2,3-dihydro-1H-inden-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC传统名: 3-cyclopropyl-6-(2,3-dihydro-1H-inden-1-ylmethyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 别名: 3-cyclopropyl-6-(2,3-dihydro-1H-inden-1-ylmethyl)[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): 3.463792
• LogD (pH = 7.4): 3.4637942
• Log P: 3.4637942
• 摩尔折射率: 105.2164 cm^3
• 极化性: 30.947317 Å^3
• 极化表面积: 43.08 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: 3
• 质子供体: 0
• Log P: 2.95
• LOG S: -3.88
• 极化表面积: 43.08 Å^2
• 可自由旋转的化学键: 3