{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl){[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amine

• ChemBase编号: 527457
• 分子式: C22H31N5O2S
• 平均质量: 429.57884
• 单一同位素质量: 429.21984626
• SMILES: c1(n(c(cn1)CN(Cc1cn(nc1)c1c(C)cccc1)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(Cc1cnn(c1)c1ccccc1C)C
• InChI: InChI=1S/C22H31N5O2S/c1-5-7-12-26-20(14-23-22(26)30(28,29)6-2)17-25(4)15-19-13-24-27(16-19)21-11-9-8-10-18(21)3/h8-11,13-14,16H,5-7,12,15,17H2,1-4H3
• InChIKey: OCXZXHXZZLYMPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl){[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amine
• IUPAC传统名: {[3-butyl-2-(ethanesulfonyl)imidazol-4-yl]methyl}(methyl){[1-(2-methylphenyl)pyrazol-4-yl]methyl}amine
• 别名: 1-[1-butyl-2-(ethylsulfonyl)-1H-imidazol-5-yl]-N-methyl-N-{[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}methanamine

理论计算性质

JChem

• Acid pKa: 19.793205
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.482053
• LogD (pH = 7.4): 3.6189604
• Log P: 3.6210175
• 摩尔折射率: 122.3613 cm^3
• 极化性: 47.745308 Å^3
• 极化表面积: 73.02 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: 7
• 质子供体: 0
• Log P: 4.01
• LOG S: -2.95
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 7