ethyl 4-cyclopropyl-5-methyl-4H-1,2,4-triazole-3-carboxylate

• ChemBase编号: 246921
• 分子式: C9H13N3O2
• 平均质量: 195.21842
• 单一同位素质量: 195.10077667
• SMILES: c1(n(c(nn1)C)C1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nnc(n1C1CC1)C
• InChI: InChI=1S/C9H13N3O2/c1-3-14-9(13)8-11-10-6(2)12(8)7-4-5-7/h7H,3-5H2,1-2H3
• InChIKey: QAXNRCQXKDPJMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-cyclopropyl-5-methyl-4H-1,2,4-triazole-3-carboxylate
• IUPAC传统名: ethyl 4-cyclopropyl-5-methyl-1,2,4-triazole-3-carboxylate
• 别名: ethyl 4-cyclopropyl-5-methyl-4H-1,2,4-triazole-3-carboxylate

登记号

• MDL号: MFCD18338217
• PubChem SID: 164302831
• PubChem CID: 63356106

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.24441583
• LogD (pH = 7.4): 0.24445872
• Log P: 0.24445927
• 摩尔折射率: 52.0287 cm^3
• 极化性: 19.089184 Å^3
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 109 - 111°C
• 疏水性(logP): 0.402

产品相关信息

• 纯度: 95%