5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazole

• ChemBase编号: 315354
• 分子式: C19H26FN3O3S
• 平均质量: 395.4914432
• 单一同位素质量: 395.16789093
• SMILES: c1(n(c(cn1)CN1CC(c2ccc(cc2)F)CC1)CCCOC)S(=O)(=O)C
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C)CN1CCC(C1)c1ccc(cc1)F
• InChI: InChI=1S/C19H26FN3O3S/c1-26-11-3-9-23-18(12-21-19(23)27(2,24)25)14-22-10-8-16(13-22)15-4-6-17(20)7-5-15/h4-7,12,16H,3,8-11,13-14H2,1-2H3
• InChIKey: CZBHHTGLHJYOAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-2-methanesulfonyl-1-(3-methoxypropyl)-1H-imidazole
• IUPAC传统名: 5-{[3-(4-fluorophenyl)pyrrolidin-1-yl]methyl}-2-methanesulfonyl-1-(3-methoxypropyl)imidazole
• 别名: 5-{[3-(4-fluorophenyl)-1-pyrrolidinyl]methyl}-1-(3-methoxypropyl)-2-(methylsulfonyl)-1H-imidazole

理论计算性质

JChem

• Acid pKa: 19.311266
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.6828878
• LogD (pH = 7.4): 1.4932587
• Log P: 1.5246687
• 摩尔折射率: 104.0395 cm^3
• 极化性: 40.339836 Å^3
• 极化表面积: 64.43 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: 6
• 质子供体: 0
• Log P: 2.0
• LOG S: -2.0
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 6