2-(4-fluoro-2-methylphenyl)-1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-1H-imidazole

• ChemBase编号: 842085
• 分子式: C17H19FN4
• 平均质量: 298.3579632
• 单一同位素质量: 298.15937485
• SMILES: c1(c2c(cc(cc2)F)C)n(ccn1)CCCn1ncc(c1)C
• Canonical SMILES: Fc1ccc(c(c1)C)c1nccn1CCCn1ncc(c1)C
• InChI: InChI=1S/C17H19FN4/c1-13-11-20-22(12-13)8-3-7-21-9-6-19-17(21)16-5-4-15(18)10-14(16)2/h4-6,9-12H,3,7-8H2,1-2H3
• InChIKey: BWHYDKLRYQLHRE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluoro-2-methylphenyl)-1-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-1H-imidazole
• IUPAC传统名: 2-(4-fluoro-2-methylphenyl)-1-[3-(4-methylpyrazol-1-yl)propyl]imidazole
• 别名: 1-{3-[2-(4-fluoro-2-methylphenyl)-1H-imidazol-1-yl]propyl}-4-methyl-1H-pyrazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.9438097
• LogD (pH = 7.4): 3.5387883
• Log P: 3.5623076
• 摩尔折射率: 107.1677 cm^3
• 极化性: 32.347935 Å^3
• 极化表面积: 35.64 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: 2
• 质子供体: 0
• Log P: 3.15
• LOG S: -4.07
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5