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

• ChemBase编号: 624456
• 分子式: C22H18N6
• 平均质量: 366.41852
• 单一同位素质量: 366.15929461
• SMILES: c1(n(cnc1c1ccccc1)Cc1cn(nc1)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: c1ccc(cc1)n1ncc(c1)Cn1cnc(c1c1[nH]ccn1)c1ccccc1
• InChI: InChI=1S/C22H18N6/c1-3-7-18(8-4-1)20-21(22-23-11-12-24-22)27(16-25-20)14-17-13-26-28(15-17)19-9-5-2-6-10-19/h1-13,15-16H,14H2,(H,23,24)
• InChIKey: WCLIBGDTCLLOBF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.019451
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.378548
• LogD (pH = 7.4): 3.740307
• Log P: 3.7481205
• 摩尔折射率: 119.5819 cm^3
• 极化性: 43.69883 Å^3
• 极化表面积: 64.32 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: 3.58
• LOG S: -4.93
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5