ethyl({[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl})[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase编号: 472075
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(n(c(cn1)CN(CCn1nccc1)CC)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CCN(Cc1cnc(n1CCCc1ccccc1)S(=O)(=O)C)CCn1cccn1
• InChI: InChI=1S/C21H29N5O2S/c1-3-24(15-16-25-13-8-12-23-25)18-20-17-22-21(29(2,27)28)26(20)14-7-11-19-9-5-4-6-10-19/h4-6,8-10,12-13,17H,3,7,11,14-16,18H2,1-2H3
• InChIKey: LNIRPQLIHOSZKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.311296
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.9358585
• LogD (pH = 7.4): 2.4937725
• Log P: 2.5085
• 摩尔折射率: 127.5162 cm^3
• 极化性: 45.15742 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: 2.99
• LOG S: -2.25
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 9