4-phenyl-5-[2-(prop-2-en-1-yloxy)phenyl]-1-[2-(1H-pyrazol-4-yl)ethyl]-1H-imidazole

• ChemBase编号: 424482
• 分子式: C23H22N4O
• 平均质量: 370.44698
• 单一同位素质量: 370.17936134
• SMILES: c1(c(ncn1CCc1c[nH]nc1)c1ccccc1)c1c(OCC=C)cccc1
• Canonical SMILES: C=CCOc1ccccc1c1n(CCc2cn[nH]c2)cnc1c1ccccc1
• InChI: InChI=1S/C23H22N4O/c1-2-14-28-21-11-7-6-10-20(21)23-22(19-8-4-3-5-9-19)24-17-27(23)13-12-18-15-25-26-16-18/h2-11,15-17H,1,12-14H2,(H,25,26)
• InChIKey: ZEMMCJDCTXCCLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-5-[2-(prop-2-en-1-yloxy)phenyl]-1-[2-(1H-pyrazol-4-yl)ethyl]-1H-imidazole
• IUPAC传统名: 4-phenyl-5-[2-(prop-2-en-1-yloxy)phenyl]-1-[2-(1H-pyrazol-4-yl)ethyl]imidazole
• 别名: 4-(2-{5-[2-(allyloxy)phenyl]-4-phenyl-1H-imidazol-1-yl}ethyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 15.468494
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.4037037
• LogD (pH = 7.4): 4.566998
• Log P: 4.569651
• 摩尔折射率: 112.3683 cm^3
• 极化性: 45.038143 Å^3
• 极化表面积: 55.73 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: 3
• 质子供体: 1
• Log P: 3.78
• LOG S: -5.13
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 8