1-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-(1H-imidazol-4-yl)-4-phenyl-1H-imidazole

• ChemBase编号: 401810
• 分子式: C20H16F2N4O
• 平均质量: 366.3640464
• 单一同位素质量: 366.12921759
• SMILES: n1(c(c(nc1)c1ccccc1)c1nc[nH]c1)Cc1c(c(ccc1F)OC)F
• Canonical SMILES: COc1ccc(c(c1F)Cn1cnc(c1c1nc[nH]c1)c1ccccc1)F
• InChI: InChI=1S/C20H16F2N4O/c1-27-17-8-7-15(21)14(18(17)22)10-26-12-25-19(13-5-3-2-4-6-13)20(26)16-9-23-11-24-16/h2-9,11-12H,10H2,1H3,(H,23,24)
• InChIKey: KFRQSGLNUYXSSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-(1H-imidazol-4-yl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[(2,6-difluoro-3-methoxyphenyl)methyl]-5-(1H-imidazol-4-yl)-4-phenylimidazole
• 别名: 3'-(2,6-difluoro-3-methoxybenzyl)-5'-phenyl-1H,3'H-4,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 13.116436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4877136
• LogD (pH = 7.4): 3.7926788
• Log P: 3.79834
• 摩尔折射率: 97.7788 cm^3
• 极化性: 39.027767 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.05
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 5