1-{[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]methyl}cyclohexan-1-ol

• ChemBase编号: 755903
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: n1(c(ncc1)c1ncc(cc1)CC)CC1(O)CCCCC1
• Canonical SMILES: CCc1ccc(nc1)c1nccn1CC1(O)CCCCC1
• InChI: InChI=1S/C17H23N3O/c1-2-14-6-7-15(19-12-14)16-18-10-11-20(16)13-17(21)8-4-3-5-9-17/h6-7,10-12,21H,2-5,8-9,13H2,1H3
• InChIKey: KEPUUIQXJQCQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]methyl}cyclohexan-1-ol
• IUPAC传统名: 1-{[2-(5-ethylpyridin-2-yl)imidazol-1-yl]methyl}cyclohexan-1-ol
• 别名: 1-{[2-(5-ethylpyridin-2-yl)-1H-imidazol-1-yl]methyl}cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.330524
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.260212
• LogD (pH = 7.4): 3.2623005
• Log P: 3.2623272
• 摩尔折射率: 93.3205 cm^3
• 极化性: 32.829266 Å^3
• 极化表面积: 50.94 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: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.4
• 极化表面积: 50.94 Å^2
• 可自由旋转的化学键: 4