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

• ChemBase编号: 478427
• 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(Cc1n(ccn1)C)C(C)C)CCCC)S(=O)(=O)CCCC(C)C
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CCCC(C)C)CN(C(C)C)Cc1nccn1C
• InChI: InChI=1S/C22H39N5O2S/c1-7-8-12-27-20(15-24-22(27)30(28,29)14-9-10-18(2)3)16-26(19(4)5)17-21-23-11-13-25(21)6/h11,13,15,18-19H,7-10,12,14,16-17H2,1-6H3
• InChIKey: RMHXWUWGBSVIQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(4-methylpentanesulfonyl)-1H-imidazol-5-yl]methyl}[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amine
• IUPAC传统名: {[3-butyl-2-(4-methylpentanesulfonyl)imidazol-4-yl]methyl}(isopropyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: ({1-butyl-2-[(4-methylpentyl)sulfonyl]-1H-imidazol-5-yl}methyl)isopropyl[(1-methyl-1H-imidazol-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): 3.103958
• LogD (pH = 7.4): 3.653535
• Log P: 3.672212
• 摩尔折射率: 123.5789 cm^3
• 极化性: 48.53304 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: 4.13
• LOG S: -2.94
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 9