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

• ChemBase编号: 409882
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: c1(c2n(Cc3c(n4cncc4)cccc3)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1Cc1ccccc1n1cncc1
• InChI: InChI=1S/C17H16N6/c1-13-16(21-11-20-13)17-19-7-9-22(17)10-14-4-2-3-5-15(14)23-8-6-18-12-23/h2-9,11-12H,10H2,1H3,(H,20,21)
• InChIKey: WBPHYRAQXUXQMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.184216
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49082544
• LogD (pH = 7.4): 1.4777988
• Log P: 1.523761
• 摩尔折射率: 108.9959 cm^3
• 极化性: 34.436703 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: 2.06
• LOG S: -3.18
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4