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

• ChemBase编号: 721687
• 分子式: C19H17N5
• 平均质量: 315.37178
• 单一同位素质量: 315.14839557
• SMILES: n1(c(nc(n1)C)CCc1cnccc1)c1c2ncccc2ccc1
• Canonical SMILES: Cc1nn(c(n1)CCc1cccnc1)c1cccc2c1nccc2
• InChI: InChI=1S/C19H17N5/c1-14-22-18(10-9-15-5-3-11-20-13-15)24(23-14)17-8-2-6-16-7-4-12-21-19(16)17/h2-8,11-13H,9-10H2,1H3
• InChIKey: RMDPCEGXNHAPBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-{3-methyl-5-[2-(pyridin-3-yl)ethyl]-1H-1,2,4-triazol-1-yl}quinoline
• IUPAC传统名: 8-{3-methyl-5-[2-(pyridin-3-yl)ethyl]-1,2,4-triazol-1-yl}quinoline
• 别名: 8-[3-methyl-5-(2-pyridin-3-ylethyl)-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): 2.9207428
• LogD (pH = 7.4): 3.186401
• Log P: 3.1915407
• 摩尔折射率: 93.7462 cm^3
• 极化性: 37.179424 Å^3
• 极化表面积: 56.49 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: 2.63
• LOG S: -2.44
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 4