8-methyl-5-{1-[1-(6-methylpyridin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}quinoline

• ChemBase编号: 717927
• 分子式: C20H19N5
• 平均质量: 329.39836
• 单一同位素质量: 329.16404563
• SMILES: n1(nnc(c1)c1c2c(nccc2)c(cc1)C)C(c1nc(ccc1)C)C
• Canonical SMILES: Cc1cccc(n1)C(n1nnc(c1)c1ccc(c2c1cccn2)C)C
• InChI: InChI=1S/C20H19N5/c1-13-9-10-16(17-7-5-11-21-20(13)17)19-12-25(24-23-19)15(3)18-8-4-6-14(2)22-18/h4-12,15H,1-3H3
• InChIKey: NFXDFLVFOLHYLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methyl-5-{1-[1-(6-methylpyridin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}quinoline
• IUPAC传统名: 8-methyl-5-{1-[1-(6-methylpyridin-2-yl)ethyl]-1,2,3-triazol-4-yl}quinoline
• 别名: 8-methyl-5-{1-[1-(6-methylpyridin-2-yl)ethyl]-1H-1,2,3-triazol-4-yl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.828779
• LogD (pH = 7.4): 4.010031
• Log P: 4.012789
• 摩尔折射率: 108.064 cm^3
• 极化性: 39.74821 Å^3
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3
• 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: -2.69
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3