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

• ChemBase编号: 497383
• 分子式: C21H29N5O3S
• 平均质量: 431.55166
• 单一同位素质量: 431.19911081
• SMILES: c1(n(c(cn1)CN(Cc1cn(nc1)C)CC)Cc1ccccc1)S(=O)(=O)CCOC
• Canonical SMILES: COCCS(=O)(=O)c1ncc(n1Cc1ccccc1)CN(Cc1cnn(c1)C)CC
• InChI: InChI=1S/C21H29N5O3S/c1-4-25(15-19-12-23-24(2)14-19)17-20-13-22-21(30(27,28)11-10-29-3)26(20)16-18-8-6-5-7-9-18/h5-9,12-14H,4,10-11,15-17H2,1-3H3
• InChIKey: XGTXAOBYUHOWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(2-methoxyethanesulfonyl)-1H-imidazol-5-yl]methyl}(ethyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[3-benzyl-2-(2-methoxyethanesulfonyl)imidazol-4-yl]methyl}(ethyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: ({1-benzyl-2-[(2-methoxyethyl)sulfonyl]-1H-imidazol-5-yl}methyl)ethyl[(1-methyl-1H-pyrazol-4-yl)methyl]amine

理论计算性质

JChem

• Acid pKa: 18.095692
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.5600423
• LogD (pH = 7.4): 1.7991507
• Log P: 1.8032362
• 摩尔折射率: 129.2307 cm^3
• 极化性: 45.932262 Å^3
• 极化表面积: 82.25 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: 8
• 质子供体: 0
• Log P: 1.91
• LOG S: -0.79
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 9