ethyl 5-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-1,3,4-thiadiazole-2-carboxylate

• ChemBase编号: 37755
• 分子式: C10H11N5O3S2
• 平均质量: 313.35604
• 单一同位素质量: 313.03033124
• SMILES: s1c(nnc1C(=O)Nc1nnc(s1)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc(s1)C(=O)Nc1nnc(s1)CC
• InChI: InChI=1S/C10H11N5O3S2/c1-3-5-12-15-10(19-5)11-6(16)7-13-14-8(20-7)9(17)18-4-2/h3-4H2,1-2H3,(H,11,15,16)
• InChIKey: HOFMVQRDWGIOJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-1,3,4-thiadiazole-2-carboxylate
• IUPAC传统名: ethyl 5-[(5-ethyl-1,3,4-thiadiazol-2-yl)carbamoyl]-1,3,4-thiadiazole-2-carboxylate
• 别名: Ethyl 5-{[(5-ethyl-1,3,4-thiadiazol-2-yl)amino]-carbonyl}-1,3,4-thiadiazole-2-carboxylate

登记号

• MDL号: MFCD12028259
• PubChem SID: 161001062
• PubChem CID: 25220634

理论计算性质

• Acid pKa: 5.027696
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4998507
• LogD (pH = 7.4): -0.23045225
• Log P: 1.0384481
• 摩尔折射率: 76.5231 cm^3
• 极化性: 27.037369 Å^3
• 极化表面积: 106.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false