{[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine

• ChemBase编号: 825871
• 分子式: C21H28N4O2S2
• 平均质量: 432.60262
• 单一同位素质量: 432.16536816
• SMILES: c1(n(c(cn1)CN(C(c1nc(sc1C)C)C)C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(C(c1nc(sc1C)C)C)C
• InChI: InChI=1S/C21H28N4O2S2/c1-6-29(26,27)21-22-12-19(25(21)13-18-10-8-7-9-11-18)14-24(5)15(2)20-16(3)28-17(4)23-20/h7-12,15H,6,13-14H2,1-5H3
• InChIKey: XZPXRSFFURGYRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• IUPAC传统名: {[3-benzyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}[1-(dimethyl-1,3-thiazol-4-yl)ethyl]methylamine
• 别名: N-{[1-benzyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]methyl}-1-(2,5-dimethyl-1,3-thiazol-4-yl)-N-methylethanamine

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): 3.4410315
• LogD (pH = 7.4): 3.4995072
• Log P: 3.5003061
• 摩尔折射率: 118.3745 cm^3
• 极化性: 46.121 Å^3
• 极化表面积: 68.09 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: 0
• Log P: 3.24
• LOG S: -2.81
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 7