{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(ethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 678500
• 分子式: C21H37N5O2S
• 平均质量: 423.61578
• 单一同位素质量: 423.26679645
• SMILES: c1(n(c(cn1)CN(Cc1cn(nc1)C)CC)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN(Cc1cnn(c1)C)CC
• InChI: InChI=1S/C21H37N5O2S/c1-6-8-11-26-20(17-25(7-2)16-19-13-23-24(5)15-19)14-22-21(26)29(27,28)12-9-10-18(3)4/h13-15,18H,6-12,16-17H2,1-5H3
• InChIKey: PLTOJHXFTFALQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(ethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}(ethyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: ({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.258344
• LogD (pH = 7.4): 3.50096
• Log P: 3.5051243
• 摩尔折射率: 130.885 cm^3
• 极化性: 46.685413 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 4.09
• LOG S: -2.6
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 9