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

• ChemBase编号: 568909
• 分子式: C20H23FN4O2S
• 平均质量: 402.4856232
• 单一同位素质量: 402.15257522
• SMILES: c1(n(c(cn1)CN(C(c1ncccc1)C)C)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: CN(C(c1ccccn1)C)Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C
• InChI: InChI=1S/C20H23FN4O2S/c1-15(19-10-6-7-11-22-19)24(2)14-17-12-23-20(28(3,26)27)25(17)13-16-8-4-5-9-18(16)21/h4-12,15H,13-14H2,1-3H3
• InChIKey: BITSYBNERKGFDK-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)[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-2-methanesulfonylimidazol-4-yl}methyl)(methyl)[1-(pyridin-2-yl)ethyl]amine
• 别名: N-{[1-(2-fluorobenzyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-1-(2-pyridinyl)ethanamine

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): 2.4073858
• LogD (pH = 7.4): 2.4874957
• Log P: 2.4886203
• 摩尔折射率: 107.063 cm^3
• 极化性: 41.75108 Å^3
• 极化表面积: 68.09 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: 2.07
• LOG S: -1.27
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6