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

• ChemBase编号: 650266
• 分子式: C18H18N6
• 平均质量: 318.37572
• 单一同位素质量: 318.15929461
• SMILES: c1(c2c(nc[nH]2)C)n(c2c(Cn3c(ncc3)C)cccc2)ccn1
• Canonical SMILES: Cc1nccn1Cc1ccccc1n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C18H18N6/c1-13-17(22-12-21-13)18-20-8-10-24(18)16-6-4-3-5-15(16)11-23-9-7-19-14(23)2/h3-10,12H,11H2,1-2H3,(H,21,22)
• InChIKey: SUZRXBUOWIKKKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1101675
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.20839415
• LogD (pH = 7.4): 1.4065175
• Log P: 1.6468257
• 摩尔折射率: 113.4366 cm^3
• 极化性: 36.2029 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: 2.87
• LOG S: -3.97
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4