3-(4-ethylphenyl)-5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 329171
• 分子式: C16H16N4
• 平均质量: 264.32504
• 单一同位素质量: 264.13749653
• SMILES: n1(c2ncc(cc2c2ccc(cc2)CC)C)cnnc1
• Canonical SMILES: CCc1ccc(cc1)c1cc(C)cnc1n1cnnc1
• InChI: InChI=1S/C16H16N4/c1-3-13-4-6-14(7-5-13)15-8-12(2)9-17-16(15)20-10-18-19-11-20/h4-11H,3H2,1-2H3
• InChIKey: LLJNERAGTIZIIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethylphenyl)-5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 3-(4-ethylphenyl)-5-methyl-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 3-(4-ethylphenyl)-5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2558148
• LogD (pH = 7.4): 3.2711809
• Log P: 3.2713807
• 摩尔折射率: 92.1988 cm^3
• 极化性: 31.323992 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 3.24
• LOG S: -3.9
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3