3-propyl-6-[(3,4,5-trimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase编号: 433414
• 分子式: C16H20N4O3S
• 平均质量: 348.42
• 单一同位素质量: 348.12561152
• SMILES: n12c(sc(n1)Cc1cc(c(c(c1)OC)OC)OC)nnc2CCC
• Canonical SMILES: CCCc1nnc2n1nc(s2)Cc1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C16H20N4O3S/c1-5-6-13-17-18-16-20(13)19-14(24-16)9-10-7-11(21-2)15(23-4)12(8-10)22-3/h7-8H,5-6,9H2,1-4H3
• InChIKey: WFAWONMKSZJRDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-propyl-6-[(3,4,5-trimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC传统名: 3-propyl-6-[(3,4,5-trimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 别名: 3-propyl-6-(3,4,5-trimethoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5748026
• LogD (pH = 7.4): 2.5748055
• Log P: 2.5748055
• 摩尔折射率: 114.0461 cm^3
• 极化性: 34.65584 Å^3
• 极化表面积: 70.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.93
• 极化表面积: 70.77 Å^2
• 可自由旋转的化学键: 7