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

• ChemBase编号: 645953
• 分子式: C13H21N5
• 平均质量: 247.33934
• 单一同位素质量: 247.1796957
• SMILES: n1c(n[nH]c1CCn1c(ncc1)CC)CC(C)C
• Canonical SMILES: CCc1nccn1CCc1[nH]nc(n1)CC(C)C
• InChI: InChI=1S/C13H21N5/c1-4-13-14-6-8-18(13)7-5-11-15-12(17-16-11)9-10(2)3/h6,8,10H,4-5,7,9H2,1-3H3,(H,15,16,17)
• InChIKey: LPXCUBGCAUGBOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.43058
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4672582
• LogD (pH = 7.4): 2.3438864
• Log P: 2.54635
• 摩尔折射率: 72.8785 cm^3
• 极化性: 27.078579 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.67
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 6