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

• ChemBase编号: 680062
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c1(n(cnc1c1ccccc1)C(c1cn(nc1)C)C)c1ncc[nH]1
• Canonical SMILES: Cn1ncc(c1)C(n1cnc(c1c1ncc[nH]1)c1ccccc1)C
• InChI: InChI=1S/C18H18N6/c1-13(15-10-22-23(2)11-15)24-12-21-16(14-6-4-3-5-7-14)17(24)18-19-8-9-20-18/h3-13H,1-2H3,(H,19,20)
• InChIKey: WPAUZOHZGMLPOL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.014838
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1409376
• LogD (pH = 7.4): 2.4990346
• Log P: 2.506737
• 摩尔折射率: 114.5424 cm^3
• 极化性: 36.970055 Å^3
• 极化表面积: 64.32 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: 3
• 质子供体: 1
• Log P: 1.95
• LOG S: -3.19
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4