8-{3-cyclopropyl-5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}quinoline

• ChemBase编号: 586811
• 分子式: C21H22N6
• 平均质量: 358.43958
• 单一同位素质量: 358.19059473
• SMILES: n1(nc(nc1CCn1c(ncc1)CC)C1CC1)c1c2ncccc2ccc1
• Canonical SMILES: CCc1nccn1CCc1nc(nn1c1cccc2c1nccc2)C1CC1
• InChI: InChI=1S/C21H22N6/c1-2-18-22-12-14-26(18)13-10-19-24-21(16-8-9-16)25-27(19)17-7-3-5-15-6-4-11-23-20(15)17/h3-7,11-12,14,16H,2,8-10,13H2,1H3
• InChIKey: IBUTUFVPGGJPLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-cyclopropyl-5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}quinoline
• IUPAC传统名: 8-{3-cyclopropyl-5-[2-(2-ethylimidazol-1-yl)ethyl]-1,2,4-triazol-1-yl}quinoline
• 别名: 8-{3-cyclopropyl-5-[2-(2-ethyl-1H-imidazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.644869
• LogD (pH = 7.4): 3.5236933
• Log P: 3.725786
• 摩尔折射率: 105.0968 cm^3
• 极化性: 41.41949 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: 2.86
• LOG S: -4.26
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6