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

• ChemBase编号: 474446
• 分子式: C12H16N6O2S
• 平均质量: 308.35944
• 单一同位素质量: 308.10554478
• SMILES: n12c(sc(n2)CC2C(=O)N(C(=O)N2C)C)nnc1C(C)C
• Canonical SMILES: O=C1N(C)C(=O)N(C1Cc1nn2c(s1)nnc2C(C)C)C
• InChI: InChI=1S/C12H16N6O2S/c1-6(2)9-13-14-11-18(9)15-8(21-11)5-7-10(19)17(4)12(20)16(7)3/h6-7H,5H2,1-4H3
• InChIKey: KDLZZFOPVWOGDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{[3-(propan-2-yl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]methyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-({3-isopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methyl)-1,3-dimethylimidazolidine-2,4-dione
• 别名: 5-[(3-isopropyl[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: 13.8919325
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.4593246
• LogD (pH = 7.4): 0.45932665
• Log P: 0.45932683
• 摩尔折射率: 98.6332 cm^3
• 极化性: 28.602503 Å^3
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.38
• LOG S: -2.43
• 极化表面积: 83.7 Å^2
• 可自由旋转的化学键: 3