1-[2-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-1H-1,2,3,4-tetrazole

• ChemBase编号: 527361
• 分子式: C11H19N7
• 平均质量: 249.31546
• 单一同位素质量: 249.17019364
• SMILES: n1(c(nc(n1)C)CCn1nnnc1C)C(C)(C)C
• Canonical SMILES: Cc1nc(n(n1)C(C)(C)C)CCn1nnnc1C
• InChI: InChI=1S/C11H19N7/c1-8-12-10(18(14-8)11(3,4)5)6-7-17-9(2)13-15-16-17/h6-7H2,1-5H3
• InChIKey: JEOSOYNTXFIOSY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-[2-(2-tert-butyl-5-methyl-1,2,4-triazol-3-yl)ethyl]-5-methyl-1,2,3,4-tetrazole
• 别名: 1-[2-(1-tert-butyl-3-methyl-1H-1,2,4-triazol-5-yl)ethyl]-5-methyl-1H-tetrazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.73451936
• LogD (pH = 7.4): 0.73493475
• Log P: 0.73494005
• 摩尔折射率: 93.1218 cm^3
• 极化性: 25.296896 Å^3
• 极化表面积: 74.31 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: 0.1
• LOG S: -2.41
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 4