2-{2-[4-phenyl-5-(2,4,5-trifluorophenyl)-1H-imidazol-1-yl]ethoxy}ethan-1-ol

• ChemBase编号: 455638
• 分子式: C19H17F3N2O2
• 平均质量: 362.3456896
• 单一同位素质量: 362.12421245
• SMILES: c1(c2c(cc(c(c2)F)F)F)c(ncn1CCOCCO)c1ccccc1
• Canonical SMILES: OCCOCCn1cnc(c1c1cc(F)c(cc1F)F)c1ccccc1
• InChI: InChI=1S/C19H17F3N2O2/c20-15-11-17(22)16(21)10-14(15)19-18(13-4-2-1-3-5-13)23-12-24(19)6-8-26-9-7-25/h1-5,10-12,25H,6-9H2
• InChIKey: OOAYLEAJVAXDIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-phenyl-5-(2,4,5-trifluorophenyl)-1H-imidazol-1-yl]ethoxy}ethan-1-ol
• IUPAC传统名: 2-{2-[4-phenyl-5-(2,4,5-trifluorophenyl)imidazol-1-yl]ethoxy}ethanol
• 别名: 2-{2-[4-phenyl-5-(2,4,5-trifluorophenyl)-1H-imidazol-1-yl]ethoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.121206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.239228
• LogD (pH = 7.4): 3.3678033
• Log P: 3.3697822
• 摩尔折射率: 91.6724 cm^3
• 极化性: 36.61143 Å^3
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.18
• LOG S: -4.56
• 极化表面积: 47.28 Å^2
• 可自由旋转的化学键: 7