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

• ChemBase编号: 336500
• 分子式: C18H24FN3O3S
• 平均质量: 381.4648632
• 单一同位素质量: 381.15224086
• SMILES: c1(n(c(cn1)CN1CC(CC1)COC)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: COCC1CCN(C1)Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C
• InChI: InChI=1S/C18H24FN3O3S/c1-25-13-14-7-8-21(10-14)12-16-9-20-18(26(2,23)24)22(16)11-15-5-3-4-6-17(15)19/h3-6,9,14H,7-8,10-13H2,1-2H3
• InChIKey: SPFXWVOGPJTZQU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.308874
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.74705905
• LogD (pH = 7.4): 1.334183
• Log P: 1.3503582
• 摩尔折射率: 99.2293 cm^3
• 极化性: 38.58373 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.23
• LOG S: -0.65
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5