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

• ChemBase编号: 626667
• 分子式: C21H18F2N4O
• 平均质量: 380.3906264
• 单一同位素质量: 380.14486766
• SMILES: c1(c2c(c(c(cc2)OC)F)F)c(ncn1CCc1nc[nH]c1)c1ccccc1
• Canonical SMILES: COc1ccc(c(c1F)F)c1n(cnc1c1ccccc1)CCc1c[nH]cn1
• InChI: InChI=1S/C21H18F2N4O/c1-28-17-8-7-16(18(22)19(17)23)21-20(14-5-3-2-4-6-14)26-13-27(21)10-9-15-11-24-12-25-15/h2-8,11-13H,9-10H2,1H3,(H,24,25)
• InChIKey: BDLBGNMJJOVGGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434436
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.746418
• LogD (pH = 7.4): 3.6583507
• Log P: 3.7309744
• 摩尔折射率: 102.328 cm^3
• 极化性: 40.78302 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: 4.52
• LOG S: -5.83
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6