5-(2-fluoro-6-methoxyphenyl)-4-phenyl-1-[2-(1H-pyrazol-4-yl)ethyl]-1H-imidazole

• ChemBase编号: 395435
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: c1(c(ncn1CCc1c[nH]nc1)c1ccccc1)c1c(F)cccc1OC
• Canonical SMILES: COc1cccc(c1c1n(CCc2cn[nH]c2)cnc1c1ccccc1)F
• InChI: InChI=1S/C21H19FN4O/c1-27-18-9-5-8-17(22)19(18)21-20(16-6-3-2-4-7-16)23-14-26(21)11-10-15-12-24-25-13-15/h2-9,12-14H,10-11H2,1H3,(H,24,25)
• InChIKey: PHWBPZMJKSEFPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-fluoro-6-methoxyphenyl)-4-phenyl-1-[2-(1H-pyrazol-4-yl)ethyl]-1H-imidazole
• IUPAC传统名: 5-(2-fluoro-6-methoxyphenyl)-4-phenyl-1-[2-(1H-pyrazol-4-yl)ethyl]imidazole
• 别名: 4-{2-[5-(2-fluoro-6-methoxyphenyl)-4-phenyl-1H-imidazol-1-yl]ethyl}-1H-pyrazole

理论计算性质

JChem

• Acid pKa: 15.468447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8911326
• LogD (pH = 7.4): 3.9798188
• Log P: 3.981103
• 摩尔折射率: 103.422 cm^3
• 极化性: 41.155178 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: 3.23
• LOG S: -4.6
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6