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

• ChemBase编号: 663500
• 分子式: C16H18N4S
• 平均质量: 298.40592
• 单一同位素质量: 298.1252176
• SMILES: n12c(sc(n1)CC1c3c(CC1)cccc3)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)CC1CCc2c1cccc2
• InChI: InChI=1S/C16H18N4S/c1-2-5-14-17-18-16-20(14)19-15(21-16)10-12-9-8-11-6-3-4-7-13(11)12/h3-4,6-7,12H,2,5,8-10H2,1H3
• InChIKey: UFRUNGQBLJEVCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(2,3-dihydro-1H-inden-1-ylmethyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC传统名: 6-(2,3-dihydro-1H-inden-1-ylmethyl)-3-propyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 别名: 6-(2,3-dihydro-1H-inden-1-ylmethyl)-3-propyl[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): 3.8290997
• LogD (pH = 7.4): 3.8291025
• Log P: 3.8291025
• 摩尔折射率: 107.0451 cm^3
• 极化性: 31.670408 Å^3
• 极化表面积: 43.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.83
• 极化表面积: 43.08 Å^2
• 可自由旋转的化学键: 4