2-{1-[2-(1H-imidazol-1-yl)ethyl]-1H-imidazol-2-yl}-1-methyl-1H-imidazole

• ChemBase编号: 836862
• 分子式: C12H14N6
• 平均质量: 242.27976
• 单一同位素质量: 242.12799448
• SMILES: c1(c2n(ccn2)C)n(ccn1)CCn1cncc1
• Canonical SMILES: Cn1ccnc1c1nccn1CCn1cncc1
• InChI: InChI=1S/C12H14N6/c1-16-5-3-14-11(16)12-15-4-7-18(12)9-8-17-6-2-13-10-17/h2-7,10H,8-9H2,1H3
• InChIKey: USMJVERLBPPQGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.16265535
• LogD (pH = 7.4): 0.42396927
• Log P: 0.49289995
• 摩尔折射率: 88.7685 cm^3
• 极化性: 25.254673 Å^3
• 极化表面积: 53.46 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: 0
• Log P: 0.57
• LOG S: -1.46
• 极化表面积: 53.46 Å^2
• 可自由旋转的化学键: 4