2-(2,6-difluoro-4-methoxyphenyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-imidazole

• ChemBase编号: 646215
• 分子式: C15H14F2N4O
• 平均质量: 304.2946664
• 单一同位素质量: 304.11356753
• SMILES: c1(c2c(cc(cc2F)OC)F)n(Cc2cn(nc2)C)ccn1
• Canonical SMILES: COc1cc(F)c(c(c1)F)c1nccn1Cc1cnn(c1)C
• InChI: InChI=1S/C15H14F2N4O/c1-20-8-10(7-19-20)9-21-4-3-18-15(21)14-12(16)5-11(22-2)6-13(14)17/h3-8H,9H2,1-2H3
• InChIKey: GYPGBVHWBWKXAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,6-difluoro-4-methoxyphenyl)-1-[(1-methyl-1H-pyrazol-4-yl)methyl]-1H-imidazole
• IUPAC传统名: 2-(2,6-difluoro-4-methoxyphenyl)-1-[(1-methylpyrazol-4-yl)methyl]imidazole
• 别名: 4-{[2-(2,6-difluoro-4-methoxyphenyl)-1H-imidazol-1-yl]methyl}-1-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1621866
• LogD (pH = 7.4): 2.3794436
• Log P: 2.383288
• 摩尔折射率: 99.4231 cm^3
• 极化性: 29.248728 Å^3
• 极化表面积: 44.87 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: 3
• 质子供体: 0
• Log P: 0.79
• LOG S: -2.09
• 极化表面积: 44.87 Å^2
• 可自由旋转的化学键: 4