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

• ChemBase编号: 769360
• 分子式: C22H18N6
• 平均质量: 366.41852
• 单一同位素质量: 366.15929461
• SMILES: c1(n(cnc1c1ccccc1)Cc1n[nH]c(c1)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: c1ccc(cc1)c1[nH]nc(c1)Cn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C22H18N6/c1-3-7-16(8-4-1)19-13-18(26-27-19)14-28-15-25-20(17-9-5-2-6-10-17)21(28)22-23-11-12-24-22/h1-13,15H,14H2,(H,23,24)(H,26,27)
• InChIKey: PWLPSNZHQFNOBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1H-imidazol-2-yl)-4-phenyl-1-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1H-imidazole
• IUPAC传统名: 5-(1H-imidazol-2-yl)-4-phenyl-1-[(5-phenyl-1H-pyrazol-3-yl)methyl]imidazole
• 别名: 5'-phenyl-3'-[(5-phenyl-1H-pyrazol-3-yl)methyl]-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.013204
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2469094
• LogD (pH = 7.4): 3.6074133
• Log P: 3.6151843
• 摩尔折射率: 119.3991 cm^3
• 极化性: 44.40308 Å^3
• 极化表面积: 75.18 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: 2
• Log P: 3.73
• LOG S: -5.05
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 5