1-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-(3-ethoxy-4-methoxyphenyl)-4-phenyl-1H-imidazole

• ChemBase编号: 601264
• 分子式: C24H26N4O2
• 平均质量: 402.48884
• 单一同位素质量: 402.20557609
• SMILES: n1(c(c(nc1)c1ccccc1)c1cc(c(cc1)OC)OCC)Cc1c([nH]nc1C)C
• Canonical SMILES: CCOc1cc(ccc1OC)c1n(cnc1c1ccccc1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C24H26N4O2/c1-5-30-22-13-19(11-12-21(22)29-4)24-23(18-9-7-6-8-10-18)25-15-28(24)14-20-16(2)26-27-17(20)3/h6-13,15H,5,14H2,1-4H3,(H,26,27)
• InChIKey: YXYCAEUQUSWAHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.067616
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8426745
• LogD (pH = 7.4): 4.0755973
• Log P: 4.079808
• 摩尔折射率: 119.4036 cm^3
• 极化性: 47.65508 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: 4.15
• LOG S: -5.68
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 7