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

• ChemBase编号: 489848
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c1(n(c(cn1)CN(Cc1cn(nc1)C)C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C19H25N5O2S/c1-4-27(25,26)19-20-11-18(24(19)14-16-8-6-5-7-9-16)15-22(2)12-17-10-21-23(3)13-17/h5-11,13H,4,12,14-15H2,1-3H3
• InChIKey: IWBZVWOKIYPGAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 19.790821
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6996493
• LogD (pH = 7.4): 1.8479519
• Log P: 1.8502117
• 摩尔折射率: 118.6008 cm^3
• 极化性: 41.54905 Å^3
• 极化表面积: 73.02 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: 7
• 质子供体: 0
• Log P: 1.76
• LOG S: -1.3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 7