1-[2-(1H-imidazol-4-yl)ethyl]-2-(4-methyl-1H-imidazol-5-yl)-1H-imidazole

• ChemBase编号: 346962
• 分子式: C12H14N6
• 平均质量: 242.27976
• 单一同位素质量: 242.12799448
• SMILES: c1(c2n(ccn2)CCc2nc[nH]c2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCc1c[nH]cn1
• InChI: InChI=1S/C12H14N6/c1-9-11(17-8-15-9)12-14-3-5-18(12)4-2-10-6-13-7-16-10/h3,5-8H,2,4H2,1H3,(H,13,16)(H,15,17)
• InChIKey: LMNLWOSRISKLGO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.189092
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.455855
• LogD (pH = 7.4): -0.12403031
• Log P: -0.039388902
• 摩尔折射率: 78.1795 cm^3
• 极化性: 25.91991 Å^3
• 极化表面积: 75.18 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: 2
• Log P: 0.33
• LOG S: -2.56
• 极化表面积: 75.18 Å^2
• 可自由旋转的化学键: 4