3-(2-methylpropyl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

• ChemBase编号: 425372
• 分子式: C10H16N6
• 平均质量: 220.27424
• 单一同位素质量: 220.14364454
• SMILES: c1(nc(n[nH]1)CC(C)C)C(n1ncnc1)C
• Canonical SMILES: CC(c1[nH]nc(n1)CC(C)C)n1ncnc1
• InChI: InChI=1S/C10H16N6/c1-7(2)4-9-13-10(15-14-9)8(3)16-6-11-5-12-16/h5-8H,4H2,1-3H3,(H,13,14,15)
• InChIKey: DZVPOBFEWZQWMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methylpropyl)-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-(2-methylpropyl)-5-[1-(1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole
• 别名: 3-isobutyl-5-[1-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 8.918338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5297945
• LogD (pH = 7.4): 1.5176706
• Log P: 1.5302747
• 摩尔折射率: 73.8314 cm^3
• 极化性: 22.689844 Å^3
• 极化表面积: 72.28 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: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -1.77
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 4