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

• ChemBase编号: 859120
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: c1(n(c(cn1)CN(Cc1cn(nc1)C)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H27N5O2S/c1-4-28(26,27)20-21-13-19(16-23(2)14-18-12-22-24(3)15-18)25(20)11-10-17-8-6-5-7-9-17/h5-9,12-13,15H,4,10-11,14,16H2,1-3H3
• InChIKey: KEVXPMCDGAHJLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 2.1365778
• Log P: 2.1388729
• 摩尔折射率: 123.3558 cm^3
• 极化性: 43.312527 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 19.79306
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9863255

Provided by Chembridge

• Log P: 2.08
• LOG S: -1.28
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 7
• 质子供体: 0