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

• ChemBase编号: 732632
• 分子式: C14H23N5
• 平均质量: 261.36592
• 单一同位素质量: 261.19534576
• SMILES: n1(c(nc(n1)C)CCn1c(ncc1)CC)C(C)(C)C
• Canonical SMILES: CCc1nccn1CCc1nc(nn1C(C)(C)C)C
• InChI: InChI=1S/C14H23N5/c1-6-12-15-8-10-18(12)9-7-13-16-11(2)17-19(13)14(3,4)5/h8,10H,6-7,9H2,1-5H3
• InChIKey: YPVIEIUCENRRRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0410924
• LogD (pH = 7.4): 1.9179482
• Log P: 2.120016
• 摩尔折射率: 88.1236 cm^3
• 极化性: 28.838339 Å^3
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.36
• LOG S: -2.27
• 极化表面积: 48.53 Å^2
• 可自由旋转的化学键: 5