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

• ChemBase编号: 407208
• 分子式: C21H24N6
• 平均质量: 360.45546
• 单一同位素质量: 360.2062448
• SMILES: n1(c(nc(n1)CC(C)C)CCn1c(ncc1)C)c1c2ncccc2ccc1
• Canonical SMILES: CC(Cc1nn(c(n1)CCn1ccnc1C)c1cccc2c1nccc2)C
• InChI: InChI=1S/C21H24N6/c1-15(2)14-19-24-20(9-12-26-13-11-22-16(26)3)27(25-19)18-8-4-6-17-7-5-10-23-21(17)18/h4-8,10-11,13,15H,9,12,14H2,1-3H3
• InChIKey: HKRABOYSDQFINW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{5-[2-(2-methyl-1H-imidazol-1-yl)ethyl]-3-(2-methylpropyl)-1H-1,2,4-triazol-1-yl}quinoline
• IUPAC传统名: 8-{5-[2-(2-methylimidazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2,4-triazol-1-yl}quinoline
• 别名: 8-{3-isobutyl-5-[2-(2-methyl-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): 2.6347704
• LogD (pH = 7.4): 3.4883006
• Log P: 3.7387588
• 摩尔折射率: 106.8472 cm^3
• 极化性: 42.15762 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: 3.35
• LOG S: -4.69
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 6