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

• ChemBase编号: 508881
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: c1(c(ncn1CCc1nc[nH]c1)c1ccccc1)c1c(cc(cc1)F)OC
• Canonical SMILES: COc1cc(F)ccc1c1n(cnc1c1ccccc1)CCc1c[nH]cn1
• InChI: InChI=1S/C21H19FN4O/c1-27-19-11-16(22)7-8-18(19)21-20(15-5-3-2-4-6-15)25-14-26(21)10-9-17-12-23-13-24-17/h2-8,11-14H,9-10H2,1H3,(H,23,24)
• InChIKey: HCTJCRNOXKXMKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.434447
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.57149
• LogD (pH = 7.4): 3.5150204
• Log P: 3.5882723
• 摩尔折射率: 102.1116 cm^3
• 极化性: 41.154896 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: 2.96
• LOG S: -4.37
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 6