5-(4-fluoro-3-methylphenyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-1H-imidazole

• ChemBase编号: 491964
• 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)c1cc(c(cc1)F)C)Cc1n(ccn1)C
• Canonical SMILES: Fc1ccc(cc1C)c1n(cnc1c1ccccc1)Cc1nccn1C
• InChI: InChI=1S/C21H19FN4/c1-15-12-17(8-9-18(15)22)21-20(16-6-4-3-5-7-16)24-14-26(21)13-19-23-10-11-25(19)2/h3-12,14H,13H2,1-2H3
• InChIKey: JRFWVJXKEIUEEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-fluoro-3-methylphenyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-4-phenyl-1H-imidazole
• IUPAC传统名: 5-(4-fluoro-3-methylphenyl)-1-[(1-methylimidazol-2-yl)methyl]-4-phenylimidazole
• 别名: 5-(4-fluoro-3-methylphenyl)-1-[(1-methyl-1H-imidazol-2-yl)methyl]-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): 3.1701744
• LogD (pH = 7.4): 4.1626363
• Log P: 4.237723
• 摩尔折射率: 100.7361 cm^3
• 极化性: 40.42259 Å^3
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.85
• LOG S: -5.01
• 极化表面积: 35.64 Å^2
• 可自由旋转的化学键: 4