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

• ChemBase编号: 572558
• 分子式: C17H24FN3O2S
• 平均质量: 353.4547632
• 单一同位素质量: 353.15732624
• SMILES: c1(n(c(cn1)CN(Cc1ccc(F)cc1)C)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1CC(C)C)S(=O)(=O)C)Cc1ccc(cc1)F
• InChI: InChI=1S/C17H24FN3O2S/c1-13(2)10-21-16(9-19-17(21)24(4,22)23)12-20(3)11-14-5-7-15(18)8-6-14/h5-9,13H,10-12H2,1-4H3
• InChIKey: ITLDCGQKCOBDFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(4-fluorophenyl)methyl]({[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl})methylamine
• IUPAC传统名: [(4-fluorophenyl)methyl]({[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl})methylamine
• 别名: (4-fluorobenzyl){[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}methylamine

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): 2.2186747
• LogD (pH = 7.4): 2.5689616
• Log P: 2.5758865
• 摩尔折射率: 94.3798 cm^3
• 极化性: 36.741768 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 2.94
• LOG S: -1.07
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5