5-[({1-tert-butyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}methyl)sulfanyl]-1,3,4-thiadiazol-2-amine

• ChemBase编号: 658770
• 分子式: C12H20N6S3
• 平均质量: 344.5224
• 单一同位素质量: 344.09115767
• SMILES: n1(c(nc(n1)CCSC)CSc1sc(nn1)N)C(C)(C)C
• Canonical SMILES: CSCCc1nc(n(n1)C(C)(C)C)CSc1nnc(s1)N
• InChI: InChI=1S/C12H20N6S3/c1-12(2,3)18-9(14-8(17-18)5-6-19-4)7-20-11-16-15-10(13)21-11/h5-7H2,1-4H3,(H2,13,15)
• InChIKey: DSVXDJKZFTZKEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[({1-tert-butyl-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl}methyl)sulfanyl]-1,3,4-thiadiazol-2-amine
• IUPAC传统名: 5-[({2-tert-butyl-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl}methyl)sulfanyl]-1,3,4-thiadiazol-2-amine
• 别名: 5-[({1-tert-butyl-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}methyl)thio]-1,3,4-thiadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 14.457794
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4018502
• LogD (pH = 7.4): 2.4018846
• Log P: 2.401885
• 摩尔折射率: 105.471 cm^3
• 极化性: 34.661797 Å^3
• 极化表面积: 82.51 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: 4
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.87
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 7