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

• ChemBase编号: 479511
• 分子式: C19H26FN3O2S
• 平均质量: 379.4920432
• 单一同位素质量: 379.17297631
• SMILES: c1(n(c(cn1)CN1C(c2ccc(cc2)F)CCC1)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)C)CN1CCCC1c1ccc(cc1)F)C
• InChI: InChI=1S/C19H26FN3O2S/c1-14(2)12-23-17(11-21-19(23)26(3,24)25)13-22-10-4-5-18(22)15-6-8-16(20)9-7-15/h6-9,11,14,18H,4-5,10,12-13H2,1-3H3
• InChIKey: DGJFGLWPENAUAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.311186
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8308632
• LogD (pH = 7.4): 3.038052
• Log P: 3.041451
• 摩尔折射率: 101.591 cm^3
• 极化性: 39.692417 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 3.57
• LOG S: -2.02
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4