{[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine

• ChemBase编号: 795355
• 分子式: C22H31N5O2S
• 平均质量: 429.57884
• 单一同位素质量: 429.21984626
• SMILES: c1(S(=O)(=O)CC(C)C)n(c(cn1)CN(Cc1c(nn(c1)C)C)C)Cc1ccccc1
• Canonical SMILES: CN(Cc1cnc(n1Cc1ccccc1)S(=O)(=O)CC(C)C)Cc1cn(nc1C)C
• InChI: InChI=1S/C22H31N5O2S/c1-17(2)16-30(28,29)22-23-11-21(27(22)12-19-9-7-6-8-10-19)15-25(4)13-20-14-26(5)24-18(20)3/h6-11,14,17H,12-13,15-16H2,1-5H3
• InChIKey: HBQNXNJFCLFYRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-benzyl-2-(2-methylpropanesulfonyl)-1H-imidazol-5-yl]methyl}[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]methylamine
• IUPAC传统名: {[3-benzyl-2-(2-methylpropanesulfonyl)imidazol-4-yl]methyl}[(1,3-dimethylpyrazol-4-yl)methyl]methylamine
• 别名: 1-[1-benzyl-2-(isobutylsulfonyl)-1H-imidazol-5-yl]-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.697347
• LogD (pH = 7.4): 2.8664336
• Log P: 2.8690772
• 摩尔折射率: 132.1879 cm^3
• 极化性: 46.98908 Å^3
• 极化表面积: 73.02 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: 7
• 质子供体: 0
• Log P: 2.9
• LOG S: -1.98
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 8