5-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole

• ChemBase编号: 450400
• 分子式: C15H14N6OS
• 平均质量: 326.37626
• 单一同位素质量: 326.0949801
• SMILES: c1(c2n(Cc3nc(no3)Cc3sccc3)ccn2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1Cc1onc(n1)Cc1cccs1
• InChI: InChI=1S/C15H14N6OS/c1-10-14(18-9-17-10)15-16-4-5-21(15)8-13-19-12(20-22-13)7-11-3-2-6-23-11/h2-6,9H,7-8H2,1H3,(H,17,18)
• InChIKey: SBPIHNBQUFQYMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]methyl}-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-{[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]methyl}-3-(thiophen-2-ylmethyl)-1,2,4-oxadiazole
• 别名: 5'-methyl-1-{[3-(2-thienylmethyl)-1,2,4-oxadiazol-5-yl]methyl}-1H,3'H-2,4'-biimidazole

理论计算性质

JChem

• Acid pKa: 12.179043
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4020895
• LogD (pH = 7.4): 1.9231325
• Log P: 1.9366473
• 摩尔折射率: 97.2268 cm^3
• 极化性: 32.501625 Å^3
• 极化表面积: 85.42 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: 5
• 质子供体: 1
• Log P: 1.67
• LOG S: -3.01
• 极化表面积: 85.42 Å^2
• 可自由旋转的化学键: 5