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

• ChemBase编号: 586340
• 分子式: C23H24N4O3
• 平均质量: 404.46166
• 单一同位素质量: 404.18484065
• SMILES: c1(n(cnc1c1ccccc1)Cc1[nH]nc(c1)C)c1c(cc(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1c1n(cnc1c1ccccc1)Cc1[nH]nc(c1)C)OC
• InChI: InChI=1S/C23H24N4O3/c1-15-10-17(26-25-15)13-27-14-24-22(16-8-6-5-7-9-16)23(27)18-11-20(29-3)21(30-4)12-19(18)28-2/h5-12,14H,13H2,1-4H3,(H,25,26)
• InChIKey: VUPXAJXJFQQNKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.810063
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1300492
• LogD (pH = 7.4): 3.283334
• Log P: 3.2857687
• 摩尔折射率: 115.846 cm^3
• 极化性: 46.537945 Å^3
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.64
• 极化表面积: 74.19 Å^2
• 可自由旋转的化学键: 7