3-[5-(2-chloro-6-fluoro-3-methylphenyl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol

• ChemBase编号: 426735
• 分子式: C19H18ClFN2O
• 平均质量: 344.8104232
• 单一同位素质量: 344.10916911
• SMILES: c1(c2c(c(ccc2F)C)Cl)c(ncn1CCCO)c1ccccc1
• Canonical SMILES: OCCCn1cnc(c1c1c(F)ccc(c1Cl)C)c1ccccc1
• InChI: InChI=1S/C19H18ClFN2O/c1-13-8-9-15(21)16(17(13)20)19-18(14-6-3-2-4-7-14)22-12-23(19)10-5-11-24/h2-4,6-9,12,24H,5,10-11H2,1H3
• InChIKey: IVCWKVBJNWETIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2-chloro-6-fluoro-3-methylphenyl)-4-phenyl-1H-imidazol-1-yl]propan-1-ol
• IUPAC传统名: 3-[5-(2-chloro-6-fluoro-3-methylphenyl)-4-phenylimidazol-1-yl]propan-1-ol
• 别名: 3-[5-(2-chloro-6-fluoro-3-methylphenyl)-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): 4.2086115
• LogD (pH = 7.4): 4.3073277
• Log P: 4.3087797
• 摩尔折射率: 94.9075 cm^3
• 极化性: 38.400795 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: 4.18
• LOG S: -5.28
• 极化表面积: 38.05 Å^2
• 可自由旋转的化学键: 5