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

• ChemBase编号: 828169
• 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)CCc1nc[nH]c1
• Canonical SMILES: Cc1ccc(c(c1F)C)c1nccn1CCc1c[nH]cn1
• InChI: InChI=1S/C16H17FN4/c1-11-3-4-14(12(2)15(11)17)16-19-6-8-21(16)7-5-13-9-18-10-20-13/h3-4,6,8-10H,5,7H2,1-2H3,(H,18,20)
• InChIKey: BTELPNFDBJLTJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434584
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7615118
• LogD (pH = 7.4): 3.1057818
• Log P: 3.1972547
• 摩尔折射率: 91.0545 cm^3
• 极化性: 30.521452 Å^3
• 极化表面积: 46.5 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: 2.49
• LOG S: -3.4
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4