2-{4-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazol-1-yl}ethan-1-amine

• ChemBase编号: 514271
• 分子式: C13H16N8
• 平均质量: 284.31974
• 单一同位素质量: 284.14979255
• SMILES: c1(n(nc(n1)C)c1cc(ncc1)C)c1nnn(c1)CCN
• Canonical SMILES: NCCn1nnc(c1)c1nc(nn1c1ccnc(c1)C)C
• InChI: InChI=1S/C13H16N8/c1-9-7-11(3-5-15-9)21-13(16-10(2)18-21)12-8-20(6-4-14)19-17-12/h3,5,7-8H,4,6,14H2,1-2H3
• InChIKey: GEVMSPUGTYRVMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazol-1-yl}ethan-1-amine
• IUPAC传统名: 2-{4-[5-methyl-2-(2-methylpyridin-4-yl)-1,2,4-triazol-3-yl]-1,2,3-triazol-1-yl}ethanamine
• 别名: (2-{4-[3-methyl-1-(2-methylpyridin-4-yl)-1H-1,2,4-triazol-5-yl]-1H-1,2,3-triazol-1-yl}ethyl)amine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.3575883
• LogD (pH = 7.4): -2.518196
• Log P: 0.2825274
• 摩尔折射率: 100.5926 cm^3
• 极化性: 30.500246 Å^3
• 极化表面积: 100.33 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: 6
• 质子供体: 1
• Log P: -0.19
• LOG S: -1.41
• 极化表面积: 100.33 Å^2
• 可自由旋转的化学键: 4