1-ethyl-5-{1-[2-(2-methoxyphenyl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1H-1,2,4-triazole

• ChemBase编号: 824117
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: c1(c2ncnn2CC)c(ncn1CCc1c(OC)cccc1)c1ccccc1
• Canonical SMILES: COc1ccccc1CCn1cnc(c1c1ncnn1CC)c1ccccc1
• InChI: InChI=1S/C22H23N5O/c1-3-27-22(23-15-25-27)21-20(18-10-5-4-6-11-18)24-16-26(21)14-13-17-9-7-8-12-19(17)28-2/h4-12,15-16H,3,13-14H2,1-2H3
• InChIKey: JUNDSNKRRVISSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{1-[2-(2-methoxyphenyl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1H-1,2,4-triazole
• IUPAC传统名: 1-ethyl-5-{3-[2-(2-methoxyphenyl)ethyl]-5-phenylimidazol-4-yl}-1,2,4-triazole
• 别名: 1-ethyl-5-{1-[2-(2-methoxyphenyl)ethyl]-4-phenyl-1H-imidazol-5-yl}-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.971271
• LogD (pH = 7.4): 4.0093975
• Log P: 4.0099106
• 摩尔折射率: 132.3097 cm^3
• 极化性: 43.569042 Å^3
• 极化表面积: 57.76 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: 4
• 质子供体: 0
• Log P: 4.85
• LOG S: -6.07
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 7