4-[5-(5-fluoro-3-methyl-1H-indol-2-yl)-4-phenyl-1H-imidazol-1-yl]butan-2-ol

• ChemBase编号: 754366
• 分子式: C22H22FN3O
• 平均质量: 363.4279832
• 单一同位素质量: 363.17469056
• SMILES: c1(c2c(ncn2CCC(O)C)c2ccccc2)[nH]c2c(c1C)cc(cc2)F
• Canonical SMILES: CC(CCn1cnc(c1c1[nH]c2c(c1C)cc(cc2)F)c1ccccc1)O
• InChI: InChI=1S/C22H22FN3O/c1-14(27)10-11-26-13-24-21(16-6-4-3-5-7-16)22(26)20-15(2)18-12-17(23)8-9-19(18)25-20/h3-9,12-14,25,27H,10-11H2,1-2H3
• InChIKey: ZSIKQASQEUTRHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.29524
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.9411654
• LogD (pH = 7.4): 4.1367245
• Log P: 4.1400733
• 摩尔折射率: 105.4855 cm^3
• 极化性: 43.634293 Å^3
• 极化表面积: 53.84 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: 2
• Log P: 5.4
• LOG S: -6.46
• 极化表面积: 53.84 Å^2
• 可自由旋转的化学键: 5