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

• ChemBase编号: 837239
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: n1c(c(n(c1)CCOCC)CCn1nc(cc1C)C)c1ccccc1
• Canonical SMILES: CCOCCn1cnc(c1CCn1nc(cc1C)C)c1ccccc1
• InChI: InChI=1S/C20H26N4O/c1-4-25-13-12-23-15-21-20(18-8-6-5-7-9-18)19(23)10-11-24-17(3)14-16(2)22-24/h5-9,14-15H,4,10-13H2,1-3H3
• InChIKey: VSYGTXCXPNXFJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.345806
• LogD (pH = 7.4): 2.8675544
• Log P: 2.8845856
• 摩尔折射率: 112.4659 cm^3
• 极化性: 39.53976 Å^3
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.62
• LOG S: -3.91
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 8