5-(2,4-difluorophenyl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-phenyl-1H-imidazole

• ChemBase编号: 715088
• 分子式: C21H18F2N4O
• 平均质量: 380.3906264
• 单一同位素质量: 380.14486766
• SMILES: c1(n(cnc1c1ccccc1)Cc1n[nH]c(c1)COC)c1c(cc(cc1)F)F
• Canonical SMILES: COCc1[nH]nc(c1)Cn1cnc(c1c1ccc(cc1F)F)c1ccccc1
• InChI: InChI=1S/C21H18F2N4O/c1-28-12-17-10-16(25-26-17)11-27-13-24-20(14-5-3-2-4-6-14)21(27)18-8-7-15(22)9-19(18)23/h2-10,13H,11-12H2,1H3,(H,25,26)
• InChIKey: KOPKVOFCVWAXPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-difluorophenyl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(2,4-difluorophenyl)-1-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-phenylimidazole
• 别名: 3-{[5-(2,4-difluorophenyl)-4-phenyl-1H-imidazol-1-yl]methyl}-5-(methoxymethyl)-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 14.091951
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7348263
• LogD (pH = 7.4): 3.8680017
• Log P: 3.8700647
• 摩尔折射率: 103.3426 cm^3
• 极化性: 40.864265 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: 3.52
• LOG S: -4.98
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6