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

• ChemBase编号: 841590
• 分子式: C17H27N5O3S
• 平均质量: 381.49298
• 单一同位素质量: 381.18346075
• SMILES: c1(n(c(cn1)CN(Cc1cn(nc1)C)CC)CC1OCCC1)S(=O)(=O)C
• Canonical SMILES: CCN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)C)Cc1cnn(c1)C
• InChI: InChI=1S/C17H27N5O3S/c1-4-21(11-14-8-19-20(2)10-14)12-15-9-18-17(26(3,23)24)22(15)13-16-6-5-7-25-16/h8-10,16H,4-7,11-13H2,1-3H3
• InChIKey: YMYCLKXCKOTBQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl({[2-methanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl})[(1-methyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC传统名: ethyl({[2-methanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl})[(1-methylpyrazol-4-yl)methyl]amine
• 别名: N-[(1-methyl-1H-pyrazol-4-yl)methyl]-N-{[2-(methylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}ethanamine

理论计算性质

JChem

• Acid pKa: 19.310139
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.14632754
• LogD (pH = 7.4): 0.38799554
• Log P: 0.39213845
• 摩尔折射率: 112.3259 cm^3
• 极化性: 39.32781 Å^3
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 0.24
• LOG S: 0.5
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 6