{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine

• ChemBase编号: 687017
• 分子式: C18H31N5O3S
• 平均质量: 397.53544
• 单一同位素质量: 397.21476088
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN(Cc1cn(nc1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN(Cc1cnn(c1)C)C
• InChI: InChI=1S/C18H31N5O3S/c1-18(2,3)14-27(24,25)17-19-10-16(23(17)7-8-26-6)13-21(4)11-15-9-20-22(5)12-15/h9-10,12H,7-8,11,13-14H2,1-6H3
• InChIKey: RGLUTOSKHDADMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: {[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[(1-methylpyrazol-4-yl)methyl]amine
• 别名: 1-[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.1926327
• LogD (pH = 7.4): 1.3419805
• Log P: 1.3442593
• 摩尔折射率: 118.4254 cm^3
• 极化性: 41.88079 Å^3
• 极化表面积: 82.25 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: 8
• 质子供体: 0
• Log P: 1.1
• LOG S: -0.73
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 9