{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(4-methyl-1H-imidazol-2-yl)methyl]amine

• ChemBase编号: 455986
• 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(Cc1nc(c[nH]1)C)C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(Cc1[nH]cc(n1)C)C
• InChI: InChI=1S/C19H25N5O2S/c1-4-27(25,26)19-21-11-17(24(19)12-16-8-6-5-7-9-16)13-23(3)14-18-20-10-15(2)22-18/h5-11H,4,12-14H2,1-3H3,(H,20,22)
• InChIKey: AHOLKRSIRGUVMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.010566
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.86863774
• LogD (pH = 7.4): 1.4885714
• Log P: 1.5084183
• 摩尔折射率: 106.5707 cm^3
• 极化性: 41.561382 Å^3
• 极化表面积: 83.88 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: 6
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.48
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 7