{[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amine

• ChemBase编号: 376262
• 分子式: C18H31N5O2S
• 平均质量: 381.53604
• 单一同位素质量: 381.21984626
• SMILES: c1(n(c(cn1)CN(C(c1c(nn(c1C)C)C)C)C)CC(C)C)S(=O)(=O)C
• Canonical SMILES: CC(Cn1c(cnc1S(=O)(=O)C)CN(C(c1c(C)nn(c1C)C)C)C)C
• InChI: InChI=1S/C18H31N5O2S/c1-12(2)10-23-16(9-19-18(23)26(8,24)25)11-21(6)14(4)17-13(3)20-22(7)15(17)5/h9,12,14H,10-11H2,1-8H3
• InChIKey: CJXGFSKZMQXZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-methanesulfonyl-1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(trimethyl-1H-pyrazol-4-yl)ethyl]amine
• IUPAC传统名: {[2-methanesulfonyl-3-(2-methylpropyl)imidazol-4-yl]methyl}(methyl)[1-(trimethylpyrazol-4-yl)ethyl]amine
• 别名: N-{[1-isobutyl-2-(methylsulfonyl)-1H-imidazol-5-yl]methyl}-N-methyl-1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanamine

理论计算性质

JChem

• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 19.311186
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2748926
• LogD (pH = 7.4): 1.602278
• Log P: 1.6085511
• 摩尔折射率: 117.2268 cm^3
• 极化性: 41.01166 Å^3

Provided by Chembridge

• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 7
• 质子供体: 0
• Log P: 1.66
• LOG S: -2.12