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

• ChemBase编号: 570392
• 分子式: C17H22N4O3S
• 平均质量: 362.44658
• 单一同位素质量: 362.14126158
• SMILES: n12c(sc(n2)Cc2cc(c(c(c2)OC)OC)OC)nnc1CC(C)C
• Canonical SMILES: COc1cc(Cc2nn3c(s2)nnc3CC(C)C)cc(c1OC)OC
• InChI: InChI=1S/C17H22N4O3S/c1-10(2)6-14-18-19-17-21(14)20-15(25-17)9-11-7-12(22-3)16(24-5)13(8-11)23-4/h7-8,10H,6,9H2,1-5H3
• InChIKey: YQGKACYSMXXNBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• IUPAC传统名: 3-(2-methylpropyl)-6-[(3,4,5-trimethoxyphenyl)methyl]-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
• 别名: 3-isobutyl-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): 2.861822
• LogD (pH = 7.4): 2.8618245
• Log P: 2.8618245
• 摩尔折射率: 118.5947 cm^3
• 极化性: 36.48629 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: 2.9
• LOG S: -4.32
• 极化表面积: 70.77 Å^2
• 可自由旋转的化学键: 7