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

• ChemBase编号: 355752
• 分子式: C22H18N6
• 平均质量: 366.41852
• 单一同位素质量: 366.15929461
• SMILES: n1(c(c(nc1)c1ccccc1)c1nc[nH]c1)Cc1c(n[nH]c1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1n[nH]cc1Cn1cnc(c1c1c[nH]cn1)c1ccccc1
• InChI: InChI=1S/C22H18N6/c1-3-7-16(8-4-1)20-18(11-26-27-20)13-28-15-25-21(17-9-5-2-6-10-17)22(28)19-12-23-14-24-19/h1-12,14-15H,13H2,(H,23,24)(H,26,27)
• InChIKey: URVFUSPEOIIURR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.115215
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.697054
• LogD (pH = 7.4): 4.002203
• Log P: 4.0078673
• 摩尔折射率: 109.3344 cm^3
• 极化性: 45.138622 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: 3.42
• LOG S: -4.8
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 5