5-(3,4-dimethoxyphenyl)-4-phenyl-1-[2-(1H-pyrazol-4-yl)ethyl]-1H-imidazole

• ChemBase编号: 638721
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: n1c(c(n(c1)CCc1c[nH]nc1)c1cc(c(cc1)OC)OC)c1ccccc1
• Canonical SMILES: COc1cc(ccc1OC)c1n(cnc1c1ccccc1)CCc1c[nH]nc1
• InChI: InChI=1S/C22H22N4O2/c1-27-19-9-8-18(12-20(19)28-2)22-21(17-6-4-3-5-7-17)23-15-26(22)11-10-16-13-24-25-14-16/h3-9,12-15H,10-11H2,1-2H3,(H,24,25)
• InChIKey: KIHWTWIFMVWJIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethoxyphenyl)-4-phenyl-1-[2-(1H-pyrazol-4-yl)ethyl]-1H-imidazole
• IUPAC传统名: 5-(3,4-dimethoxyphenyl)-4-phenyl-1-[2-(1H-pyrazol-4-yl)ethyl]imidazole
• 别名: 4-{2-[5-(3,4-dimethoxyphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 15.468532
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4329143
• LogD (pH = 7.4): 3.6762168
• Log P: 3.6807299
• 摩尔折射率: 109.6688 cm^3
• 极化性: 44.04736 Å^3
• 极化表面积: 64.96 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: 3.28
• LOG S: -4.73
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 7