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

• ChemBase编号: 563059
• 分子式: C20H27N5O2S
• 平均质量: 401.52568
• 单一同位素质量: 401.18854613
• SMILES: c1(n(c(cn1)CN(CCc1cn(nc1)C)C)Cc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(CCc1cnn(c1)C)C
• InChI: InChI=1S/C20H27N5O2S/c1-4-28(26,27)20-21-13-19(25(20)15-17-8-6-5-7-9-17)16-23(2)11-10-18-12-22-24(3)14-18/h5-9,12-14H,4,10-11,15-16H2,1-3H3
• InChIKey: SAMASJDCMANTKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.790823
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2338916
• LogD (pH = 7.4): 2.1019442
• Log P: 2.1388729
• 摩尔折射率: 123.3558 cm^3
• 极化性: 43.31442 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.85
• LOG S: -2.17
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 8