4-{3-[bis(4-fluorophenyl)methoxy]propyl}-1H-imidazole hydrochloride

• ChemBase编号: 155567
• 分子式: C19H19ClF2N2O
• 平均质量: 364.8167664
• 单一同位素质量: 364.11539736
• SMILES: c1cc(ccc1C(c1ccc(cc1)F)OCCCc1c[nH]cn1)F.Cl
• Canonical SMILES: Fc1ccc(cc1)C(c1ccc(cc1)F)OCCCc1nc[nH]c1.Cl
• InChI: InChI=1S/C19H18F2N2O.ClH/c20-16-7-3-14(4-8-16)19(15-5-9-17(21)10-6-15)24-11-1-2-18-12-22-13-23-18;/h3-10,12-13,19H,1-2,11H2,(H,22,23);1H
• InChIKey: LCHACRBDLUKTTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[bis(4-fluorophenyl)methoxy]propyl}-1H-imidazole hydrochloride
• IUPAC传统名: 4-{3-[bis(4-fluorophenyl)methoxy]propyl}-1H-imidazole hydrochloride
• 别名: 3-(1H-Imidazol-4-yl)propyl di(p-fluorophenyl)methyl ether hydrochloride

登记号

• MDL号: MFCD01860869
• PubChem SID: 162249705; 24278500
• PubChem CID: 11957588

理论计算性质

• Acid pKa: 14.585535
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2700536
• LogD (pH = 7.4): 4.0541162
• Log P: 4.1318154
• 摩尔折射率: 88.8403 cm^3
• 极化性: 33.62531 Å^3
• 极化表面积: 37.91 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble7 mg/mL; H2O: >4 mg/mL; methanol: soluble50 mg/mL
• 外观: pale gray powder

安全信息

• 德国WGK号: 3

药理学性质

• 相关基因信息: human ... HRH3(11255)

产品相关信息

• Empirical Formula (Hill Notation): C19H18F2N2O · HCl

详细说明

Sigma Aldrich - I160

Biochem/physiol Actions
H3 histamine receptor antagonist.