1-[(2,6-difluorophenyl)methyl]-2-(1H-imidazol-4-yl)-1H-imidazole

• ChemBase编号: 724755
• 分子式: C13H10F2N4
• 平均质量: 260.2421064
• 单一同位素质量: 260.08735278
• SMILES: c1(n(Cc2c(F)cccc2F)ccn1)c1nc[nH]c1
• Canonical SMILES: Fc1cccc(c1Cn1ccnc1c1c[nH]cn1)F
• InChI: InChI=1S/C13H10F2N4/c14-10-2-1-3-11(15)9(10)7-19-5-4-17-13(19)12-6-16-8-18-12/h1-6,8H,7H2,(H,16,18)
• InChIKey: DWKKLYQMZZNFKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-2-(1H-imidazol-4-yl)-1H-imidazole
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-2-(1H-imidazol-4-yl)imidazole
• 别名: 1-(2,6-difluorobenzyl)-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.3007765
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1733098
• LogD (pH = 7.4): 2.3770375
• Log P: 2.3804793
• 摩尔折射率: 76.6393 cm^3
• 极化性: 24.95863 Å^3
• 极化表面积: 46.5 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: 1
• Log P: 1.98
• LOG S: -2.79
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3