ethyl 2-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1,3-thiazole-4-carboxylate

• ChemBase编号: 621830
• 分子式: C10H12N4O2S
• 平均质量: 252.29288
• 单一同位素质量: 252.06809664
• SMILES: c1(nc(sc1)CCn1cnnc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1csc(n1)CCn1cnnc1
• InChI: InChI=1S/C10H12N4O2S/c1-2-16-10(15)8-5-17-9(13-8)3-4-14-6-11-12-7-14/h5-7H,2-4H2,1H3
• InChIKey: DJBFUKPOERLCSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1,3-thiazole-4-carboxylate
• IUPAC传统名: ethyl 2-[2-(1,2,4-triazol-4-yl)ethyl]-1,3-thiazole-4-carboxylate
• 别名: ethyl 2-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1,3-thiazole-4-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35730016
• LogD (pH = 7.4): 0.357577
• Log P: 0.35758054
• 摩尔折射率: 64.375 cm^3
• 极化性: 23.568542 Å^3
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.57
• LOG S: -1.86
• 极化表面积: 69.9 Å^2
• 可自由旋转的化学键: 6