ethyl({[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 712026
• 分子式: C22H31N5O2S
• 平均质量: 429.57884
• 单一同位素质量: 429.21984626
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(CCn1nccc1)CC)CC(C)C
• Canonical SMILES: CCN(Cc1cnc(n1CC(C)C)S(=O)(=O)Cc1ccccc1)CCn1cccn1
• InChI: InChI=1S/C22H31N5O2S/c1-4-25(13-14-26-12-8-11-24-26)17-21-15-23-22(27(21)16-19(2)3)30(28,29)18-20-9-6-5-7-10-20/h5-12,15,19H,4,13-14,16-18H2,1-3H3
• InChIKey: RRRFHEKQCCKRSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[1-(2-methylpropyl)-2-phenylmethanesulfonyl-1H-imidazol-5-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC传统名: ethyl({[3-(2-methylpropyl)-2-phenylmethanesulfonylimidazol-4-yl]methyl})[2-(pyrazol-1-yl)ethyl]amine
• 别名: N-{[2-(benzylsulfonyl)-1-isobutyl-1H-imidazol-5-yl]methyl}-N-ethyl-2-(1H-pyrazol-1-yl)ethanamine

理论计算性质

JChem

• Acid pKa: 17.611473
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.602014
• LogD (pH = 7.4): 3.1571665
• Log P: 3.1717627
• 摩尔折射率: 131.8214 cm^3
• 极化性: 47.07028 Å^3
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.54
• LOG S: -2.47
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 9