2-[5-(2-ethylpyridin-4-yl)-3-methyl-1H-1,2,4-triazol-1-yl]-6-methylpyridine

• ChemBase编号: 440849
• 分子式: C16H17N5
• 平均质量: 279.33968
• 单一同位素质量: 279.14839557
• SMILES: n1(c(nc(n1)C)c1cc(ncc1)CC)c1nc(ccc1)C
• Canonical SMILES: CCc1nccc(c1)c1nc(nn1c1cccc(n1)C)C
• InChI: InChI=1S/C16H17N5/c1-4-14-10-13(8-9-17-14)16-19-12(3)20-21(16)15-7-5-6-11(2)18-15/h5-10H,4H2,1-3H3
• InChIKey: WEGWIFXSFNTXQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(2-ethylpyridin-4-yl)-3-methyl-1H-1,2,4-triazol-1-yl]-6-methylpyridine
• IUPAC传统名: 2-[5-(2-ethylpyridin-4-yl)-3-methyl-1,2,4-triazol-1-yl]-6-methylpyridine
• 别名: 2-ethyl-4-[3-methyl-1-(6-methylpyridin-2-yl)-1H-1,2,4-triazol-5-yl]pyridine

理论计算性质

JChem

• LogD (pH = 5.5): 3.0739782
• LogD (pH = 7.4): 3.097039
• Log P: 3.0973413
• 摩尔折射率: 93.1294 cm^3
• 极化性: 31.465199 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
• 质子受体: 4
• 质子供体: 0

Provided by Chembridge

• Log P: 2.72
• LOG S: -3.56
• 极化表面积: 56.49 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0