1-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(1H-imidazol-4-yl)-1H-imidazole

• ChemBase编号: 433780
• 分子式: C17H16N6
• 平均质量: 304.34914
• 单一同位素质量: 304.14364454
• SMILES: n1(c(c2nc[nH]c2)ncc1)C(Cn1cncc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(n1ccnc1c1c[nH]cn1)Cn1cncc1
• InChI: InChI=1S/C17H16N6/c1-2-4-14(5-3-1)16(11-22-8-6-18-13-22)23-9-7-20-17(23)15-10-19-12-21-15/h1-10,12-13,16H,11H2,(H,19,21)
• InChIKey: REAZKLHWMVWAPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1H-imidazol-1-yl)-1-phenylethyl]-2-(1H-imidazol-4-yl)-1H-imidazole
• IUPAC传统名: 1-[2-(imidazol-1-yl)-1-phenylethyl]-2-(1H-imidazol-4-yl)imidazole
• 别名: 1-[2-(1H-imidazol-1-yl)-1-phenylethyl]-1H,1'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.290689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.330005
• LogD (pH = 7.4): 1.99202
• Log P: 2.0617695
• 摩尔折射率: 97.8172 cm^3
• 极化性: 33.758923 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

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.53
• LOG S: -2.73
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5