{[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methyl-1,3-thiazol-2-yl)methyl]amine

• ChemBase编号: 854144
• 分子式: C20H34N4O2S2
• 平均质量: 426.63956
• 单一同位素质量: 426.21231835
• SMILES: c1(n(c(cn1)CN(Cc1nc(cs1)C)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN(Cc1scc(n1)C)C
• InChI: InChI=1S/C20H34N4O2S2/c1-6-7-10-24-18(13-23(5)14-19-22-17(4)15-27-19)12-21-20(24)28(25,26)11-8-9-16(2)3/h12,15-16H,6-11,13-14H2,1-5H3
• InChIKey: NZNPHAAVSPJAEK-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)[(4-methyl-1,3-thiazol-2-yl)methyl]amine
• IUPAC传统名: {[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}(methyl)[(4-methyl-1,3-thiazol-2-yl)methyl]amine
• 别名: ({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)methyl[(4-methyl-1,3-thiazol-2-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5526798
• LogD (pH = 7.4): 3.58338
• Log P: 3.5837858
• 摩尔折射率: 116.3599 cm^3
• 极化性: 45.82066 Å^3
• 极化表面积: 68.09 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: 6
• 质子供体: 0
• Log P: 4.29
• LOG S: -3.22
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 9