5-(2-fluoro-4,5-dimethoxyphenyl)-4-phenyl-1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazole

• ChemBase编号: 645035
• 分子式: C23H26FN3O2
• 平均质量: 395.4698432
• 单一同位素质量: 395.20090531
• SMILES: c1(c2c(cc(c(c2)OC)OC)F)c(ncn1CCN1CCCC1)c1ccccc1
• Canonical SMILES: COc1cc(c(cc1OC)F)c1n(CCN2CCCC2)cnc1c1ccccc1
• InChI: InChI=1S/C23H26FN3O2/c1-28-20-14-18(19(24)15-21(20)29-2)23-22(17-8-4-3-5-9-17)25-16-27(23)13-12-26-10-6-7-11-26/h3-5,8-9,14-16H,6-7,10-13H2,1-2H3
• InChIKey: VUNYHCNUUHPKEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluoro-4,5-dimethoxyphenyl)-4-phenyl-1-[2-(pyrrolidin-1-yl)ethyl]-1H-imidazole
• IUPAC传统名: 5-(2-fluoro-4,5-dimethoxyphenyl)-4-phenyl-1-[2-(pyrrolidin-1-yl)ethyl]imidazole
• 别名: 5-(2-fluoro-4,5-dimethoxyphenyl)-4-phenyl-1-(2-pyrrolidin-1-ylethyl)-1H-imidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47732097
• LogD (pH = 7.4): 1.8653364
• Log P: 3.9305553
• 摩尔折射率: 112.3903 cm^3
• 极化性: 45.511883 Å^3
• 极化表面积: 39.52 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: 4.1
• LOG S: -4.58
• 极化表面积: 39.52 Å^2
• 可自由旋转的化学键: 7