ethyl 4-[3-(4-methyl-4H-1,2,4-triazol-3-yl)propanoyl]piperazine-1-carboxylate

• ChemBase编号: 431964
• 分子式: C13H21N5O3
• 平均质量: 295.33754
• 单一同位素质量: 295.16443956
• SMILES: n1(c(nnc1)CCC(=O)N1CCN(C(=O)OCC)CC1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCc1nncn1C
• InChI: InChI=1S/C13H21N5O3/c1-3-21-13(20)18-8-6-17(7-9-18)12(19)5-4-11-15-14-10-16(11)2/h10H,3-9H2,1-2H3
• InChIKey: CXACTEPHAISDCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2437238
• LogD (pH = 7.4): -1.243552
• Log P: -1.2435498
• 摩尔折射率: 77.7688 cm^3
• 极化性: 28.930462 Å^3
• 极化表面积: 80.56 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: 0
• Log P: 0.19
• LOG S: -2.83
• 极化表面积: 80.56 Å^2
• 可自由旋转的化学键: 5