{[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine

• ChemBase编号: 693571
• 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(C(c1ncccc1)C)C)CCc1ccccc1)S(=O)(=O)CC
• Canonical SMILES: CCS(=O)(=O)c1ncc(n1CCc1ccccc1)CN(C(c1ccccn1)C)C
• InChI: InChI=1S/C22H28N4O2S/c1-4-29(27,28)22-24-16-20(26(22)15-13-19-10-6-5-7-11-19)17-25(3)18(2)21-12-8-9-14-23-21/h5-12,14,16,18H,4,13,15,17H2,1-3H3
• InChIKey: TZRFNGZTHGLJEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(ethanesulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine
• IUPAC传统名: {[2-(ethanesulfonyl)-3-(2-phenylethyl)imidazol-4-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine
• 别名: N-{[2-(ethylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}-N-methyl-1-(2-pyridinyl)ethanamine

理论计算性质

JChem

• Acid pKa: 19.793058
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.061532
• LogD (pH = 7.4): 3.1424398
• Log P: 3.1435766
• 摩尔折射率: 116.2672 cm^3
• 极化性: 45.682396 Å^3
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.78
• LOG S: -1.89
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 8