1-(cyclohexyloxy)-3-[4-phenyl-5-(pyridin-4-yl)-1H-imidazol-1-yl]propan-2-ol

• ChemBase编号: 462236
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccncc1)CC(COC1CCCCC1)O
• Canonical SMILES: OC(Cn1cnc(c1c1ccncc1)c1ccccc1)COC1CCCCC1
• InChI: InChI=1S/C23H27N3O2/c27-20(16-28-21-9-5-2-6-10-21)15-26-17-25-22(18-7-3-1-4-8-18)23(26)19-11-13-24-14-12-19/h1,3-4,7-8,11-14,17,20-21,27H,2,5-6,9-10,15-16H2
• InChIKey: JIHQSPYNKUEKSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexyloxy)-3-[4-phenyl-5-(pyridin-4-yl)-1H-imidazol-1-yl]propan-2-ol
• IUPAC传统名: 1-(cyclohexyloxy)-3-[4-phenyl-5-(pyridin-4-yl)imidazol-1-yl]propan-2-ol
• 别名: 1-(cyclohexyloxy)-3-(4-phenyl-5-pyridin-4-yl-1H-imidazol-1-yl)propan-2-ol

理论计算性质

JChem

• Acid pKa: 13.998853
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.302324
• LogD (pH = 7.4): 3.5782826
• Log P: 3.5830417
• 摩尔折射率: 109.5507 cm^3
• 极化性: 45.279278 Å^3
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.66
• 极化表面积: 60.17 Å^2
• 可自由旋转的化学键: 7