2-{1-[2-(3-fluoro-2,4-dimethylphenyl)-1H-imidazol-1-yl]ethyl}-1,3-thiazole

• ChemBase编号: 527350
• 分子式: C16H16FN3S
• 平均质量: 301.3817432
• 单一同位素质量: 301.10489675
• SMILES: c1(n(C(c2nccs2)C)ccn1)c1c(c(c(cc1)C)F)C
• Canonical SMILES: Cc1ccc(c(c1F)C)c1nccn1C(c1nccs1)C
• InChI: InChI=1S/C16H16FN3S/c1-10-4-5-13(11(2)14(10)17)15-18-6-8-20(15)12(3)16-19-7-9-21-16/h4-9,12H,1-3H3
• InChIKey: QHKRRGVIVQEFKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[2-(3-fluoro-2,4-dimethylphenyl)-1H-imidazol-1-yl]ethyl}-1,3-thiazole
• IUPAC传统名: 2-{1-[2-(3-fluoro-2,4-dimethylphenyl)imidazol-1-yl]ethyl}-1,3-thiazole
• 别名: 2-{1-[2-(3-fluoro-2,4-dimethylphenyl)-1H-imidazol-1-yl]ethyl}-1,3-thiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.7454486
• LogD (pH = 7.4): 4.2800703
• Log P: 4.2979636
• 摩尔折射率: 92.9518 cm^3
• 极化性: 31.562344 Å^3
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.05
• LOG S: -4.86
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 3