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

• ChemBase编号: 348195
• 分子式: C24H22N6
• 平均质量: 394.47168
• 单一同位素质量: 394.19059473
• SMILES: c1(c(ncn1CCc1n(cnn1)CC)c1ccccc1)c1nc2c(cc1)cccc2
• Canonical SMILES: CCn1cnnc1CCn1cnc(c1c1ccc2c(n1)cccc2)c1ccccc1
• InChI: InChI=1S/C24H22N6/c1-2-29-17-26-28-22(29)14-15-30-16-25-23(19-9-4-3-5-10-19)24(30)21-13-12-18-8-6-7-11-20(18)27-21/h3-13,16-17H,2,14-15H2,1H3
• InChIKey: DKGOUGGGMYDTOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.6823335
• LogD (pH = 7.4): 3.757411
• Log P: 3.7584736
• 摩尔折射率: 118.692 cm^3
• 极化性: 48.468983 Å^3
• 极化表面积: 61.42 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: 0
• Log P: 2.79
• LOG S: -4.46
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6