1-{[5-(1-ethyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}cyclohexan-1-ol

• ChemBase编号: 624432
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c1(n(cnc1c1ccccc1)CC1(O)CCCCC1)c1n(cnc1)CC
• Canonical SMILES: CCn1cncc1c1n(cnc1c1ccccc1)CC1(O)CCCCC1
• InChI: InChI=1S/C21H26N4O/c1-2-24-15-22-13-18(24)20-19(17-9-5-3-6-10-17)23-16-25(20)14-21(26)11-7-4-8-12-21/h3,5-6,9-10,13,15-16,26H,2,4,7-8,11-12,14H2,1H3
• InChIKey: XGWFLQQQSAVHPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(1-ethyl-1H-imidazol-5-yl)-4-phenyl-1H-imidazol-1-yl]methyl}cyclohexan-1-ol
• IUPAC传统名: 1-{[5-(3-ethylimidazol-4-yl)-4-phenylimidazol-1-yl]methyl}cyclohexan-1-ol
• 别名: 1-[(3'-ethyl-5-phenyl-3H,3'H-4,4'-biimidazol-3-yl)methyl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 14.331839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6394749
• LogD (pH = 7.4): 3.0783422
• Log P: 3.0937064
• 摩尔折射率: 103.3611 cm^3
• 极化性: 42.215633 Å^3
• 极化表面积: 55.87 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: 4.84
• LOG S: -5.89
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 5