2-(4-{[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)pyrazine

• ChemBase编号: 762553
• 分子式: C22H28N6O2S
• 平均质量: 440.56172
• 单一同位素质量: 440.19944517
• SMILES: c1(n(c(cn1)CN1CCN(c2nccnc2)CC1)CCCc1ccccc1)S(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C22H28N6O2S/c1-31(29,30)22-25-16-20(28(22)11-5-8-19-6-3-2-4-7-19)18-26-12-14-27(15-13-26)21-17-23-9-10-24-21/h2-4,6-7,9-10,16-17H,5,8,11-15,18H2,1H3
• InChIKey: IVMZALKSERQYMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-methanesulfonyl-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2-(4-{[2-methanesulfonyl-3-(3-phenylpropyl)imidazol-4-yl]methyl}piperazin-1-yl)pyrazine
• 别名: 2-(4-{[2-(methylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}-1-piperazinyl)pyrazine

理论计算性质

JChem

• Acid pKa: 19.311296
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7896061
• LogD (pH = 7.4): 1.8190749
• Log P: 1.8194637
• 摩尔折射率: 122.3235 cm^3
• 极化性: 47.05426 Å^3
• 极化表面积: 84.22 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: 7
• 质子供体: 0
• Log P: 1.68
• LOG S: -2.49
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7