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

• ChemBase编号: 639074
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: c1(c2n(Cc3cc(n4nccc4)ccc3)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H16N6/c1-13-16(20-12-19-13)17-18-7-9-22(17)11-14-4-2-5-15(10-14)23-8-3-6-21-23/h2-10,12H,11H2,1H3,(H,19,20)
• InChIKey: RKTWUIQZPRINDS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1843
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2880406
• LogD (pH = 7.4): 1.8328123
• Log P: 1.846415
• 摩尔折射率: 99.4092 cm^3
• 极化性: 34.427322 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: 2.19
• LOG S: -3.29
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4