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

• ChemBase编号: 666144
• 分子式: C18H19N7
• 平均质量: 333.39036
• 单一同位素质量: 333.17019364
• SMILES: c1(c(ncn1CCc1n(cnn1)CC)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: CCn1cnnc1CCn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C18H19N7/c1-2-24-13-22-23-15(24)8-11-25-12-21-16(14-6-4-3-5-7-14)17(25)18-19-9-10-20-18/h3-7,9-10,12-13H,2,8,11H2,1H3,(H,19,20)
• InChIKey: PXHATHUUPDYTOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-3-{2-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-4H-1,2,4-triazole
• IUPAC传统名: 4-ethyl-3-{2-[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]ethyl}-1,2,4-triazole
• 别名: 3'-[2-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5'-phenyl-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.025631
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0984073
• LogD (pH = 7.4): 1.466065
• Log P: 1.4740435
• 摩尔折射率: 108.0629 cm^3
• 极化性: 37.841312 Å^3
• 极化表面积: 77.21 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: 4
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.3
• 极化表面积: 77.21 Å^2
• 可自由旋转的化学键: 6