[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)methylamine

• ChemBase编号: 493755
• 分子式: C19H24FN5O2S
• 平均质量: 405.4895632
• 单一同位素质量: 405.16347425
• SMILES: c1(n(c(cn1)CN(Cc1c(nn(c1)C)C)C)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cn(nc1C)C)Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C
• InChI: InChI=1S/C19H24FN5O2S/c1-14-16(11-24(3)22-14)10-23(2)13-17-9-21-19(28(4,26)27)25(17)12-15-7-5-6-8-18(15)20/h5-9,11H,10,12-13H2,1-4H3
• InChIKey: FIIQDZPCJBHCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1,3-dimethyl-1H-pyrazol-4-yl)methyl]({1-[(2-fluorophenyl)methyl]-2-methanesulfonyl-1H-imidazol-5-yl}methyl)methylamine
• IUPAC传统名: [(1,3-dimethylpyrazol-4-yl)methyl]({3-[(2-fluorophenyl)methyl]-2-methanesulfonylimidazol-4-yl}methyl)methylamine
• 别名: 1-(1,3-dimethyl-1H-pyrazol-4-yl)-N-{[1-(2-fluorobenzyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methylmethanamine

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): 1.4431083
• LogD (pH = 7.4): 1.6126349
• Log P: 1.6152867
• 摩尔折射率: 118.7431 cm^3
• 极化性: 41.167988 Å^3
• 极化表面积: 73.02 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: 7
• 质子供体: 0
• Log P: 1.59
• LOG S: -1.93
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 6