2-{2-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}-1-phenylethan-1-ol

• ChemBase编号: 440991
• 分子式: C20H17FN4O
• 平均质量: 348.3735832
• 单一同位素质量: 348.1386394
• SMILES: c1(c2n(CC(c3ccccc3)O)ccn2)c(n2nccc2)ccc(c1)F
• Canonical SMILES: Fc1ccc(c(c1)c1nccn1CC(c1ccccc1)O)n1cccn1
• InChI: InChI=1S/C20H17FN4O/c21-16-7-8-18(25-11-4-9-23-25)17(13-16)20-22-10-12-24(20)14-19(26)15-5-2-1-3-6-15/h1-13,19,26H,14H2
• InChIKey: OLMZOBUSNKCYJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}-1-phenylethan-1-ol
• IUPAC传统名: 2-{2-[5-fluoro-2-(pyrazol-1-yl)phenyl]imidazol-1-yl}-1-phenylethanol
• 别名: 2-{2-[5-fluoro-2-(1H-pyrazol-1-yl)phenyl]-1H-imidazol-1-yl}-1-phenylethanol

理论计算性质

JChem

• Acid pKa: 14.018485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9765916
• LogD (pH = 7.4): 3.4141674
• Log P: 3.4258807
• 摩尔折射率: 108.1643 cm^3
• 极化性: 37.949444 Å^3
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.41
• LOG S: -4.65
• 极化表面积: 55.87 Å^2
• 可自由旋转的化学键: 5