2-(ethanesulfonyl)-5-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}-1-(2-phenylethyl)-1H-imidazole

• ChemBase编号: 792484
• 分子式: C24H28FN3O2S
• 平均质量: 441.5614232
• 单一同位素质量: 441.18862637
• SMILES: c1(n(c(cn1)CN1CC(c2c(F)cccc2)CC1)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C24H28FN3O2S/c1-2-31(29,30)24-26-16-21(28(24)15-12-19-8-4-3-5-9-19)18-27-14-13-20(17-27)22-10-6-7-11-23(22)25/h3-11,16,20H,2,12-15,17-18H2,1H3
• InChIKey: QBIFAYNMXASNON-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethanesulfonyl)-5-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}-1-(2-phenylethyl)-1H-imidazole
• IUPAC传统名: 2-(ethanesulfonyl)-5-{[3-(2-fluorophenyl)pyrrolidin-1-yl]methyl}-1-(2-phenylethyl)imidazole
• 别名: 2-(ethylsulfonyl)-5-{[3-(2-fluorophenyl)-1-pyrrolidinyl]methyl}-1-(2-phenylethyl)-1H-imidazole

理论计算性质

JChem

• Acid pKa: 19.79306
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3897629
• LogD (pH = 7.4): 4.0155625
• Log P: 4.033816
• 摩尔折射率: 122.1638 cm^3
• 极化性: 47.275517 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 4.54
• LOG S: -3.95
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 7