2-(pyrrolidin-2-yl)-4-[2-(trifluoromethyl)phenyl]-1H-imidazole dihydrochloride

• ChemBase编号: 279189
• 分子式: C14H16Cl2F3N3
• 平均质量: 354.1981496
• 单一同位素质量: 353.06733755
• SMILES: n1c(c2c(C(F)(F)F)cccc2)c[nH]c1C1NCCC1.Cl.Cl
• Canonical SMILES: FC(c1ccccc1c1c[nH]c(n1)C1CCCN1)(F)F.Cl.Cl
• InChI: InChI=1S/C14H14F3N3.2ClH/c15-14(16,17)10-5-2-1-4-9(10)12-8-19-13(20-12)11-6-3-7-18-11;;/h1-2,4-5,8,11,18H,3,6-7H2,(H,19,20);2*1H
• InChIKey: BWGXLBBLDJUVQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyrrolidin-2-yl)-4-[2-(trifluoromethyl)phenyl]-1H-imidazole dihydrochloride
• IUPAC传统名: 2-(pyrrolidin-2-yl)-4-[2-(trifluoromethyl)phenyl]-1H-imidazole dihydrochloride
• 别名: 2-(pyrrolidin-2-yl)-4-[2-(trifluoromethyl)phenyl]-1H-imidazole dihydrochloride

登记号

• MDL号: MFCD20233619
• PubChem SID: 164335099
• PubChem CID: 54595185

理论计算性质

• Acid pKa: 12.5242405
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.082374774
• LogD (pH = 7.4): 1.2795805
• Log P: 3.014969
• 摩尔折射率: 69.612 cm^3
• 极化性: 27.212738 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 2.78

产品相关信息

• 纯度: 95%