1-[3-(1H-imidazol-5-yl)phenyl]-2-(1-methyl-1H-imidazol-2-yl)-1H-imidazole

• ChemBase编号: 572224
• 分子式: C16H14N6
• 平均质量: 290.32256
• 单一同位素质量: 290.12799448
• SMILES: c1(c2n(ccn2)C)n(c2cc(c3[nH]cnc3)ccc2)ccn1
• Canonical SMILES: Cn1ccnc1c1nccn1c1cccc(c1)c1cnc[nH]1
• InChI: InChI=1S/C16H14N6/c1-21-7-5-18-15(21)16-19-6-8-22(16)13-4-2-3-12(9-13)14-10-17-11-20-14/h2-11H,1H3,(H,17,20)
• InChIKey: IAVJNNAMLHRXGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.285656
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0942008
• LogD (pH = 7.4): 1.6450838
• Log P: 1.692688
• 摩尔折射率: 114.8934 cm^3
• 极化性: 33.364056 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.05
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 3