{[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine

• ChemBase编号: 527429
• 分子式: C22H28N4O2S
• 平均质量: 412.54832
• 单一同位素质量: 412.19329716
• SMILES: c1(n(c(cn1)CN(Cc1ncccc1)C)CCCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCCc1ccccc1)CN(Cc1ccccn1)C
• InChI: InChI=1S/C22H28N4O2S/c1-3-29(27,28)22-24-16-21(18-25(2)17-20-13-7-8-14-23-20)26(22)15-9-12-19-10-5-4-6-11-19/h4-8,10-11,13-14,16H,3,9,12,15,17-18H2,1-2H3
• InChIKey: YHFTWYZOLAUNBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(3-phenylpropyl)imidazol-4-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[2-(ethylsulfonyl)-1-(3-phenylpropyl)-1H-imidazol-5-yl]-N-methyl-N-(2-pyridinylmethyl)methanamine

理论计算性质

JChem

• Acid pKa: 19.793201
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9645615
• LogD (pH = 7.4): 3.018645
• Log P: 3.019381
• 摩尔折射率: 116.3743 cm^3
• 极化性: 45.68384 Å^3
• 极化表面积: 68.09 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: 0
• Log P: 2.85
• LOG S: -2.54
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 9