({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)(methyl)(thiophen-2-ylmethyl)amine

• ChemBase编号: 383243
• 分子式: C18H20FN3O2S2
• 平均质量: 393.4987032
• 单一同位素质量: 393.09809712
• SMILES: c1(n(c(cn1)CN(Cc1sccc1)C)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C)Cc1cccs1
• InChI: InChI=1S/C18H20FN3O2S2/c1-21(13-16-7-5-9-25-16)12-15-10-20-18(26(2,23)24)22(15)11-14-6-3-4-8-17(14)19/h3-10H,11-13H2,1-2H3
• InChIKey: BBIPVLSFWKRMGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)(methyl)(thiophen-2-ylmethyl)amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-2-methanesulfonylimidazol-4-yl}methyl)(methyl)(thiophen-2-ylmethyl)amine
• 别名: 1-[1-(2-fluorobenzyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-(2-thienylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 19.308874
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.5044963
• LogD (pH = 7.4): 2.958593
• Log P: 2.9689379
• 摩尔折射率: 102.1381 cm^3
• 极化性: 39.49248 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: 2.9
• LOG S: -1.92
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6