5-(2,3-difluorophenyl)-1-[(1-methylpyrrolidin-3-yl)methyl]-4-phenyl-1H-imidazole

• ChemBase编号: 733179
• 分子式: C21H21F2N3
• 平均质量: 353.4083464
• 单一同位素质量: 353.17035413
• SMILES: c1(n(cnc1c1ccccc1)CC1CN(CC1)C)c1c(c(F)ccc1)F
• Canonical SMILES: CN1CCC(C1)Cn1cnc(c1c1cccc(c1F)F)c1ccccc1
• InChI: InChI=1S/C21H21F2N3/c1-25-11-10-15(12-25)13-26-14-24-20(16-6-3-2-4-7-16)21(26)17-8-5-9-18(22)19(17)23/h2-9,14-15H,10-13H2,1H3
• InChIKey: RUSJVLZHPAPAHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-difluorophenyl)-1-[(1-methylpyrrolidin-3-yl)methyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(2,3-difluorophenyl)-1-[(1-methylpyrrolidin-3-yl)methyl]-4-phenylimidazole
• 别名: 5-(2,3-difluorophenyl)-1-[(1-methylpyrrolidin-3-yl)methyl]-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.53083956
• LogD (pH = 7.4): 1.6999271
• Log P: 4.048553
• 摩尔折射率: 99.6895 cm^3
• 极化性: 40.117393 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.26
• LOG S: -4.4
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 4