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

• ChemBase编号: 374251
• 分子式: C20H22N6
• 平均质量: 346.42888
• 单一同位素质量: 346.19059473
• SMILES: c1(n(nc(n1)C)c1c2ncccc2ccc1)C(n1c(ncc1)C(C)C)C
• Canonical SMILES: Cc1nn(c(n1)C(n1ccnc1C(C)C)C)c1cccc2c1nccc2
• InChI: InChI=1S/C20H22N6/c1-13(2)19-22-11-12-25(19)14(3)20-23-15(4)24-26(20)17-9-5-7-16-8-6-10-21-18(16)17/h5-14H,1-4H3
• InChIKey: GXOPDLIEXPTBOU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(3-methyl-5-{1-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1H-1,2,4-triazol-1-yl)quinoline
• IUPAC传统名: 8-{5-[1-(2-isopropylimidazol-1-yl)ethyl]-3-methyl-1,2,4-triazol-1-yl}quinoline
• 别名: 8-{5-[1-(2-isopropyl-1H-imidazol-1-yl)ethyl]-3-methyl-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): 2.850202
• LogD (pH = 7.4): 3.7424603
• Log P: 3.8809657
• 摩尔折射率: 102.0666 cm^3
• 极化性: 40.39105 Å^3
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.03
• LOG S: -4.31
• 极化表面积: 61.42 Å^2
• 可自由旋转的化学键: 4