1-[2-(1H-imidazol-1-yl)ethyl]-4-phenyl-5-(2,4,5-trimethylphenyl)-1H-imidazole

• ChemBase编号: 447568
• 分子式: C23H24N4
• 平均质量: 356.46346
• 单一同位素质量: 356.20009679
• SMILES: c1(c(ncn1CCn1cncc1)c1ccccc1)c1cc(c(cc1C)C)C
• Canonical SMILES: Cc1cc(C)c(cc1c1n(cnc1c1ccccc1)CCn1cncc1)C
• InChI: InChI=1S/C23H24N4/c1-17-13-19(3)21(14-18(17)2)23-22(20-7-5-4-6-8-20)25-16-27(23)12-11-26-10-9-24-15-26/h4-10,13-16H,11-12H2,1-3H3
• InChIKey: VWVVQJMDZCFFJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-1-yl)ethyl]-4-phenyl-5-(2,4,5-trimethylphenyl)-1H-imidazole
• IUPAC传统名: 1-[2-(imidazol-1-yl)ethyl]-4-phenyl-5-(2,4,5-trimethylphenyl)imidazole
• 别名: 1-[2-(1H-imidazol-1-yl)ethyl]-4-phenyl-5-(2,4,5-trimethylphenyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.341841
• LogD (pH = 7.4): 5.054224
• Log P: 5.125945
• 摩尔折射率: 110.7515 cm^3
• 极化性: 44.406555 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.42
• LOG S: -5.58
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5