{[1-butyl-2-(ethanesulfonyl)-1H-imidazol-5-yl]methyl}(methyl)[(5-phenyl-1H-pyrazol-3-yl)methyl]amine

• ChemBase编号: 673129
• 分子式: C21H29N5O2S
• 平均质量: 415.55226
• 单一同位素质量: 415.20419619
• SMILES: c1(n(c(cn1)CN(Cc1n[nH]c(c1)c1ccccc1)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(Cc1n[nH]c(c1)c1ccccc1)C
• InChI: InChI=1S/C21H29N5O2S/c1-4-6-12-26-19(14-22-21(26)29(27,28)5-2)16-25(3)15-18-13-20(24-23-18)17-10-8-7-9-11-17/h7-11,13-14H,4-6,12,15-16H2,1-3H3,(H,23,24)
• InChIKey: LPSAJJNBSATUBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.519505
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9403493
• LogD (pH = 7.4): 2.9741786
• Log P: 2.97466
• 摩尔折射率: 117.1373 cm^3
• 极化性: 46.655464 Å^3
• 极化表面积: 83.88 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: 6
• 质子供体: 1
• Log P: 3.66
• LOG S: -3.64
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 7