4-[5-(2,6-difluoro-3-methylphenyl)-4-phenyl-1H-imidazol-1-yl]butan-2-ol

• ChemBase编号: 685071
• 分子式: C20H20F2N2O
• 平均质量: 342.3824064
• 单一同位素质量: 342.15436971
• SMILES: c1(c2c(c(ccc2F)C)F)c(ncn1CCC(O)C)c1ccccc1
• Canonical SMILES: CC(CCn1cnc(c1c1c(F)ccc(c1F)C)c1ccccc1)O
• InChI: InChI=1S/C20H20F2N2O/c1-13-8-9-16(21)17(18(13)22)20-19(15-6-4-3-5-7-15)23-12-24(20)11-10-14(2)25/h3-9,12,14,25H,10-11H2,1-2H3
• InChIKey: JHLIDGVKCSRCBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-(2,6-difluoro-3-methylphenyl)-4-phenyl-1H-imidazol-1-yl]butan-2-ol
• IUPAC传统名: 4-[5-(2,6-difluoro-3-methylphenyl)-4-phenylimidazol-1-yl]butan-2-ol
• 别名: 4-[5-(2,6-difluoro-3-methylphenyl)-4-phenyl-1H-imidazol-1-yl]butan-2-ol

理论计算性质

JChem

• Acid pKa: 15.612657
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1889663
• LogD (pH = 7.4): 4.2629633
• Log P: 4.264012
• 摩尔折射率: 94.7379 cm^3
• 极化性: 38.01517 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: 6.24
• LOG S: -7.03
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 5