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

• ChemBase编号: 597124
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c1(n(CCc2n(cnn2)CC)ccn1)c1c2c(ncc1)cccc2
• Canonical SMILES: CCn1cnnc1CCn1ccnc1c1ccnc2c1cccc2
• InChI: InChI=1S/C18H18N6/c1-2-23-13-21-22-17(23)8-11-24-12-10-20-18(24)15-7-9-19-16-6-4-3-5-14(15)16/h3-7,9-10,12-13H,2,8,11H2,1H3
• InChIKey: FXEANIYLDKUWRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.272462
• LogD (pH = 7.4): 1.7813885
• Log P: 1.7970914
• 摩尔折射率: 104.3877 cm^3
• 极化性: 36.706413 Å^3
• 极化表面积: 61.42 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: 4
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.9
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 5