3-cyclopentyl-6-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

• ChemBase编号: 842695
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: n12c(sc(n2)Cc2c(cc(cc2)OC)OC)nnc1C1CCCC1
• Canonical SMILES: COc1cc(OC)ccc1Cc1nn2c(s1)nnc2C1CCCC1
• InChI: InChI=1S/C17H20N4O2S/c1-22-13-8-7-12(14(10-13)23-2)9-15-20-21-16(11-5-3-4-6-11)18-19-17(21)24-15/h7-8,10-11H,3-6,9H2,1-2H3
• InChIKey: RQMDCNHVWXNRDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-6-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC传统名: 3-cyclopentyl-6-[(2,4-dimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 别名: 3-cyclopentyl-6-(2,4-dimethoxybenzyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2563038
• LogD (pH = 7.4): 3.2563057
• Log P: 3.256306
• 摩尔折射率: 114.9562 cm^3
• 极化性: 35.057213 Å^3
• 极化表面积: 61.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.26
• LOG S: -4.5
• 极化表面积: 61.54 Å^2
• 可自由旋转的化学键: 5