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

• ChemBase编号: 791857
• 分子式: C17H21N5
• 平均质量: 295.38214
• 单一同位素质量: 295.1796957
• SMILES: n1c([nH]nc1CCc1ccccc1)CCn1c(ncc1)CC
• Canonical SMILES: CCc1nccn1CCc1[nH]nc(n1)CCc1ccccc1
• InChI: InChI=1S/C17H21N5/c1-2-17-18-11-13-22(17)12-10-16-19-15(20-21-16)9-8-14-6-4-3-5-7-14/h3-7,11,13H,2,8-10,12H2,1H3,(H,19,20,21)
• InChIKey: UMTHKBJCNOGZDU-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-phenylethyl)-1H-1,2,4-triazole
• IUPAC传统名: 3-[2-(2-ethylimidazol-1-yl)ethyl]-5-(2-phenylethyl)-2H-1,2,4-triazole
• 别名: 5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-3-(2-phenylethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 10.608246
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3164759
• LogD (pH = 7.4): 3.1932352
• Log P: 3.3955667
• 摩尔折射率: 88.4249 cm^3
• 极化性: 32.910553 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.44
• LOG S: -3.44
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7