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

• ChemBase编号: 527583
• 分子式: C12H14N6S
• 平均质量: 274.34476
• 单一同位素质量: 274.10006548
• SMILES: c1(c2ncc[nH]2)n(ccn1)CCSc1n(ccn1)C
• Canonical SMILES: Cn1ccnc1SCCn1ccnc1c1[nH]ccn1
• InChI: InChI=1S/C12H14N6S/c1-17-6-4-16-12(17)19-9-8-18-7-5-15-11(18)10-13-2-3-14-10/h2-7H,8-9H2,1H3,(H,13,14)
• InChIKey: HCJBUCBKUQOQML-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.239566
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.9975904
• LogD (pH = 7.4): 1.3168
• Log P: 1.3220056
• 摩尔折射率: 96.3072 cm^3
• 极化性: 28.403755 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: 1.74
• LOG S: -2.69
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5