2-(2-fluoro-5-methoxyphenyl)-1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazole

• ChemBase编号: 569706
• 分子式: C16H20FN3O
• 平均质量: 289.3479032
• 单一同位素质量: 289.1590405
• SMILES: c1(c2c(ccc(c2)OC)F)n(ccn1)CCN1CCCC1
• Canonical SMILES: COc1ccc(c(c1)c1nccn1CCN1CCCC1)F
• InChI: InChI=1S/C16H20FN3O/c1-21-13-4-5-15(17)14(12-13)16-18-6-9-20(16)11-10-19-7-2-3-8-19/h4-6,9,12H,2-3,7-8,10-11H2,1H3
• InChIKey: RAWRZBHOZVDKRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-fluoro-5-methoxyphenyl)-1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazole
• IUPAC传统名: 2-(2-fluoro-5-methoxyphenyl)-1-[2-(pyrrolidin-1-yl)ethyl]imidazole
• 别名: 2-(2-fluoro-5-methoxyphenyl)-1-(2-pyrrolidin-1-ylethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.010319
• LogD (pH = 7.4): 0.6227311
• Log P: 2.5126948
• 摩尔折射率: 91.2508 cm^3
• 极化性: 31.347654 Å^3
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.2
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5