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

• ChemBase编号: 437717
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c1(c2n(ccn2)CCc2cn(nc2)c2ccccc2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCc1cnn(c1)c1ccccc1
• InChI: InChI=1S/C18H18N6/c1-14-17(21-13-20-14)18-19-8-10-23(18)9-7-15-11-22-24(12-15)16-5-3-2-4-6-16/h2-6,8,10-13H,7,9H2,1H3,(H,20,21)
• InChIKey: YHNBCXLMUBGVFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.1350763
• 摩尔折射率: 104.1642 cm^3
• 极化性: 36.193756 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
• Acid pKa: 12.191634
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.563455
• LogD (pH = 7.4): 2.1209078

Provided by Chembridge

• Log P: 2.61
• LOG S: -3.75
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1