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

• ChemBase编号: 576307
• 分子式: C16H17FN4
• 平均质量: 284.3313832
• 单一同位素质量: 284.14372478
• SMILES: c1(c2c(c(c(cc2)C)F)C)n(ccn1)CCn1cncc1
• Canonical SMILES: Cc1ccc(c(c1F)C)c1nccn1CCn1cncc1
• InChI: InChI=1S/C16H17FN4/c1-12-3-4-14(13(2)15(12)17)16-19-6-8-21(16)10-9-20-7-5-18-11-20/h3-8,11H,9-10H2,1-2H3
• InChIKey: ZGUOAUJAIFFKPS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.0618951
• LogD (pH = 7.4): 3.092
• Log P: 3.1796937
• 摩尔折射率: 91.2504 cm^3
• 极化性: 30.517586 Å^3
• 极化表面积: 35.64 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: 0
• Log P: 2.55
• LOG S: -3.45
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4