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

• ChemBase编号: 572579
• 分子式: C18H22FN5O2S
• 平均质量: 391.4629832
• 单一同位素质量: 391.14782419
• SMILES: c1(n(c(cn1)CN(Cc1cn(nc1)C)C)Cc1c(F)cccc1)S(=O)(=O)C
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1F)S(=O)(=O)C)Cc1cnn(c1)C
• InChI: InChI=1S/C18H22FN5O2S/c1-22(10-14-8-21-23(2)11-14)13-16-9-20-18(27(3,25)26)24(16)12-15-6-4-5-7-17(15)19/h4-9,11H,10,12-13H2,1-3H3
• InChIKey: NPUOQVAWLQFOEL-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-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ({3-[(2-fluorophenyl)methyl]-2-methanesulfonylimidazol-4-yl}methyl)(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[1-(2-fluorobenzyl)-2-(methylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

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): 1.3330112
• LogD (pH = 7.4): 1.4816506
• Log P: 1.4839165
• 摩尔折射率: 114.1516 cm^3
• 极化性: 39.41278 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: 1.37
• LOG S: -1.09
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 6