ethyl 1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-imidazole-2-carboxylate

• ChemBase编号: 768283
• 分子式: C10H13N5O2S
• 平均质量: 267.30752
• 单一同位素质量: 267.07899568
• SMILES: c1(n(ccn1)CCSc1[nH]nnc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nccn1CCSc1cnn[nH]1
• InChI: InChI=1S/C10H13N5O2S/c1-2-17-10(16)9-11-3-4-15(9)5-6-18-8-7-12-14-13-8/h3-4,7H,2,5-6H2,1H3,(H,12,13,14)
• InChIKey: UZOIFTMHRQPBHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]-1H-imidazole-2-carboxylate
• IUPAC传统名: ethyl 1-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]imidazole-2-carboxylate
• 别名: ethyl 1-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]-1H-imidazole-2-carboxylate

理论计算性质

JChem

• LogD (pH = 7.4): 0.57886845
• Log P: 0.7991334
• 摩尔折射率: 68.5094 cm^3
• 极化性: 25.69836 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 7.562141
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7935703

Provided by Chembridge

• Log P: 1.14
• LOG S: -2.12
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1