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

• ChemBase编号: 789640
• 分子式: C12H14N6
• 平均质量: 242.27976
• 单一同位素质量: 242.12799448
• SMILES: c1(c2n(ccn2)CCn2cncc2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCn1cncc1
• InChI: InChI=1S/C12H14N6/c1-10-11(16-8-15-10)12-14-3-5-18(12)7-6-17-4-2-13-9-17/h2-5,8-9H,6-7H2,1H3,(H,15,16)
• InChIKey: KBTUKRJLMREPOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.189889
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1564324
• LogD (pH = 7.4): -0.13804498
• Log P: -0.05694971
• 摩尔折射率: 78.3754 cm^3
• 极化性: 25.916058 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: 0.4
• LOG S: -1.31
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4