(5-{1-[2-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}furan-2-yl)methanol

• ChemBase编号: 488283
• 分子式: C15H10F4N2O2
• 平均质量: 326.2457128
• 单一同位素质量: 326.06784045
• SMILES: n1(c(c2oc(cc2)CO)ncc1)c1c(c(C(F)(F)F)ccc1)F
• Canonical SMILES: OCc1ccc(o1)c1nccn1c1cccc(c1F)C(F)(F)F
• InChI: InChI=1S/C15H10F4N2O2/c16-13-10(15(17,18)19)2-1-3-11(13)21-7-6-20-14(21)12-5-4-9(8-22)23-12/h1-7,22H,8H2
• InChIKey: WBIJIUWVZCEYHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{1-[2-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}furan-2-yl)methanol
• IUPAC传统名: (5-{1-[2-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl}furan-2-yl)methanol
• 别名: (5-{1-[2-fluoro-3-(trifluoromethyl)phenyl]-1H-imidazol-2-yl}-2-furyl)methanol

理论计算性质

JChem

• Acid pKa: 13.700992
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.9521763
• LogD (pH = 7.4): 2.9940624
• Log P: 2.994629
• 摩尔折射率: 94.3824 cm^3
• 极化性: 27.883451 Å^3
• 极化表面积: 51.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.87
• 极化表面积: 51.19 Å^2
• 可自由旋转的化学键: 4