ethyl({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)(pyridin-4-ylmethyl)amine

• ChemBase编号: 858539
• 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(Cc1ccncc1)CC)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: CCN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C)Cc1ccncc1
• InChI: InChI=1S/C20H23FN4O2S/c1-3-24(13-16-8-10-22-11-9-16)15-18-12-23-20(28(2,26)27)25(18)14-17-6-4-5-7-19(17)21/h4-12H,3,13-15H2,1-2H3
• InChIKey: VDIBBCZGVJJRDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)(pyridin-4-ylmethyl)amine
• IUPAC传统名: ethyl({3-[(2-fluorophenyl)methyl]-2-methanesulfonylimidazol-4-yl}methyl)(pyridin-4-ylmethyl)amine
• 别名: N-{[1-(2-fluorobenzyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-(4-pyridinylmethyl)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): 1.7928927
• LogD (pH = 7.4): 2.186941
• Log P: 2.195192
• 摩尔折射率: 107.8399 cm^3
• 极化性: 41.750343 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.29
• LOG S: -0.71
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 6