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

• ChemBase编号: 464770
• 分子式: C22H39N5O2S
• 平均质量: 437.64236
• 单一同位素质量: 437.28244651
• SMILES: c1(n(c(cn1)CN(Cc1c(n(nc1C)C)C)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C22H39N5O2S/c1-8-9-12-27-20(14-23-22(27)30(28,29)13-10-11-17(2)3)15-25(6)16-21-18(4)24-26(7)19(21)5/h14,17H,8-13,15-16H2,1-7H3
• InChIKey: JATPXEWSXYOXKW-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)[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}(methyl)[(trimethylpyrazol-4-yl)methyl]amine
• 别名: ({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[(1,3,5-trimethyl-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): 3.266185
• LogD (pH = 7.4): 3.475801
• Log P: 3.479248
• 摩尔折射率: 135.8776 cm^3
• 极化性: 48.367535 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: 4.0
• LOG S: -3.21
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 9