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

• ChemBase编号: 732188
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(S(=O)(=O)Cc2ccccc2)n(c(cn1)CN(CCc1c[nH]nc1)C)CC(C)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)Cc1ccccc1)CN(CCc1c[nH]nc1)C)C
• InChI: InChI=1S/C21H29N5O2S/c1-17(2)14-26-20(15-25(3)10-9-19-11-23-24-12-19)13-22-21(26)29(27,28)16-18-7-5-4-6-8-18/h4-8,11-13,17H,9-10,14-16H2,1-3H3,(H,23,24)
• InChIKey: GBLJLUNYZHYJAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.514064
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9814543
• LogD (pH = 7.4): 2.8642213
• Log P: 2.902692
• 摩尔折射率: 117.1354 cm^3
• 极化性: 45.231853 Å^3
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.85
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 9