1-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-(4-fluorophenyl)-4-phenyl-1H-imidazole

• ChemBase编号: 440490
• 分子式: C21H19FN4
• 平均质量: 346.4007632
• 单一同位素质量: 346.15937485
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(cc1)F)Cc1n(cnc1)CC
• Canonical SMILES: CCn1cncc1Cn1cnc(c1c1ccc(cc1)F)c1ccccc1
• InChI: InChI=1S/C21H19FN4/c1-2-25-14-23-12-19(25)13-26-15-24-20(16-6-4-3-5-7-16)21(26)17-8-10-18(22)11-9-17/h3-12,14-15H,2,13H2,1H3
• InChIKey: CVALBLLZQGPUME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-(4-fluorophenyl)-4-phenyl-1H-imidazole
• IUPAC传统名: 1-[(3-ethylimidazol-4-yl)methyl]-5-(4-fluorophenyl)-4-phenylimidazole
• 别名: 1-[(1-ethyl-1H-imidazol-5-yl)methyl]-5-(4-fluorophenyl)-4-phenyl-1H-imidazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.1646569
• LogD (pH = 7.4): 3.8410847
• Log P: 3.9279442
• 摩尔折射率: 100.994 cm^3
• 极化性: 40.500206 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: 3.88
• LOG S: -5.04
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 5