5-({3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)-1,3-dimethylimidazolidine-2,4-dione

• ChemBase编号: 613515
• 分子式: C16H16N6O2S
• 平均质量: 356.40224
• 单一同位素质量: 356.10554478
• SMILES: n12c(sc(n2)CC2C(=O)N(C(=O)N2C)C)nnc1Cc1ccccc1
• Canonical SMILES: O=C1N(C)C(=O)N(C1Cc1nn2c(s1)nnc2Cc1ccccc1)C
• InChI: InChI=1S/C16H16N6O2S/c1-20-11(14(23)21(2)16(20)24)9-13-19-22-12(17-18-15(22)25-13)8-10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3
• InChIKey: XVADEJAOGQIPNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)-1,3-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 5-({3-benzyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)-1,3-dimethylimidazolidine-2,4-dione
• 别名: 5-[(3-benzyl[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]-1,3-dimethylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 13.8915205
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.050143
• LogD (pH = 7.4): 1.0501443
• Log P: 1.0501446
• 摩尔折射率: 114.1537 cm^3
• 极化性: 34.43056 Å^3
• 极化表面积: 83.7 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: 5
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.23
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 4