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

• ChemBase编号: 505206
• 分子式: C13H14N4S
• 平均质量: 258.34206
• 单一同位素质量: 258.09391747
• SMILES: c1(c2n(ccn2)CCc2sccc2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCc1cccs1
• InChI: InChI=1S/C13H14N4S/c1-10-12(16-9-15-10)13-14-5-7-17(13)6-4-11-3-2-8-18-11/h2-3,5,7-9H,4,6H2,1H3,(H,15,16)
• InChIKey: MUMCGBRNJNUMMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.191601
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.3906374
• LogD (pH = 7.4): 1.9479744
• Log P: 1.9621391
• 摩尔折射率: 82.8028 cm^3
• 极化性: 27.749472 Å^3
• 极化表面积: 46.5 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: 2
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.13
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 4