5-[(E)-2-cyclohexylethenyl]-4-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine

• ChemBase编号: 699148
• 分子式: C16H20N4
• 平均质量: 268.3568
• 单一同位素质量: 268.16879666
• SMILES: n1(c2ncc(/C=C/C3CCCCC3)c(c2)C)cnnc1
• Canonical SMILES: Cc1cc(ncc1/C=C/C1CCCCC1)n1cnnc1
• InChI: InChI=1S/C16H20N4/c1-13-9-16(20-11-18-19-12-20)17-10-15(13)8-7-14-5-3-2-4-6-14/h7-12,14H,2-6H2,1H3/b8-7+
• InChIKey: GAHYRURVRQPOHX-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(E)-2-cyclohexylethenyl]-4-methyl-2-(4H-1,2,4-triazol-4-yl)pyridine
• IUPAC传统名: 5-[(E)-2-cyclohexylethenyl]-4-methyl-2-(1,2,4-triazol-4-yl)pyridine
• 别名: 5-[(E)-2-cyclohexylvinyl]-4-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): 3.3549962
• LogD (pH = 7.4): 3.3905954
• Log P: 3.3910701
• 摩尔折射率: 93.9306 cm^3
• 极化性: 30.566826 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: 3.61
• LOG S: -4.24
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 3