3-[5-(3-fluoro-2,4-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol

• ChemBase编号: 533239
• 分子式: C20H21FN2O
• 平均质量: 324.3919432
• 单一同位素质量: 324.16379152
• SMILES: c1(c(ncn1CCCO)c1ccccc1)c1c(c(c(cc1)C)F)C
• Canonical SMILES: OCCCn1cnc(c1c1ccc(c(c1C)F)C)c1ccccc1
• InChI: InChI=1S/C20H21FN2O/c1-14-9-10-17(15(2)18(14)21)20-19(16-7-4-3-5-8-16)22-13-23(20)11-6-12-24/h3-5,7-10,13,24H,6,11-12H2,1-2H3
• InChIKey: CPIYODNDDDRONY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(3-fluoro-2,4-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol
• IUPAC传统名: 3-[5-(3-fluoro-2,4-dimethylphenyl)-4-phenylimidazol-1-yl]propan-1-ol
• 别名: 3-[5-(3-fluoro-2,4-dimethylphenyl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol

理论计算性质

JChem

• Acid pKa: 15.923079
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.9760914
• LogD (pH = 7.4): 4.2137876
• Log P: 4.2181563
• 摩尔折射率: 95.1439 cm^3
• 极化性: 38.323517 Å^3
• 极化表面积: 38.05 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: 2
• 质子供体: 1
• Log P: 5.33
• LOG S: -6.12
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 5