{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 585053
• 分子式: C19H25N5O2S
• 平均质量: 387.4991
• 单一同位素质量: 387.17289607
• SMILES: c1(n(c(cn1)CN(Cc1n(ccn1)C)C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(Cc1nccn1C)C
• InChI: InChI=1S/C19H25N5O2S/c1-4-27(25,26)19-21-12-17(24(19)13-16-8-6-5-7-9-16)14-22(2)15-18-20-10-11-23(18)3/h5-12H,4,13-15H2,1-3H3
• InChIKey: QAPFCLHJMXIJRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methyl-1H-imidazol-2-yl)methyl]amine
• IUPAC传统名: {[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}(methyl)[(1-methylimidazol-2-yl)methyl]amine
• 别名: 1-[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-[(1-methyl-1H-imidazol-2-yl)methyl]methanamine

理论计算性质

JChem

• Acid pKa: 19.790821
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0419945
• LogD (pH = 7.4): 1.5824479
• Log P: 1.6007242
• 摩尔折射率: 106.8759 cm^3
• 极化性: 41.556534 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.49
• LOG S: -1.75
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 7