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

• ChemBase编号: 709725
• 分子式: C20H35N5O2S
• 平均质量: 409.5892
• 单一同位素质量: 409.25114639
• SMILES: c1(n(c(cn1)CN(Cc1cn(nc1)C)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H35N5O2S/c1-6-7-10-25-19(16-23(4)14-18-12-22-24(5)15-18)13-21-20(25)28(26,27)11-8-9-17(2)3/h12-13,15,17H,6-11,14,16H2,1-5H3
• InChIKey: NRNGONSBOWRMDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: ({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[(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): 2.9956677
• LogD (pH = 7.4): 3.1460195
• Log P: 3.1483164
• 摩尔折射率: 126.1364 cm^3
• 极化性: 44.845818 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.56
• LOG S: -2.6
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 9