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

• ChemBase编号: 428608
• 分子式: C19H26F3N3O2S
• 平均质量: 417.4888496
• 单一同位素质量: 417.16978275
• SMILES: c1(n(c(cn1)CN(Cc1cc(C(F)(F)F)ccc1)C)CCCC)S(=O)(=O)CC
• Canonical SMILES: CCCCn1c(cnc1S(=O)(=O)CC)CN(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C19H26F3N3O2S/c1-4-6-10-25-17(12-23-18(25)28(26,27)5-2)14-24(3)13-15-8-7-9-16(11-15)19(20,21)22/h7-9,11-12H,4-6,10,13-14H2,1-3H3
• InChIKey: RRRMFJPIJLWPRQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.793205
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5241866
• LogD (pH = 7.4): 3.8921762
• Log P: 3.899626
• 摩尔折射率: 104.9321 cm^3
• 极化性: 39.96388 Å^3
• 极化表面积: 55.2 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: 5
• 质子供体: 0
• Log P: 4.34
• LOG S: -2.82
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6