methyl 2-[3-oxo-1-(1H-1,2,4-triazole-5-carbonyl)piperazin-2-yl]acetate

• ChemBase编号: 839957
• 分子式: C10H13N5O4
• 平均质量: 267.24132
• 单一同位素质量: 267.09675392
• SMILES: N1(C(=O)c2ncn[nH]2)C(C(=O)NCC1)CC(=O)OC
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)c1ncn[nH]1
• InChI: InChI=1S/C10H13N5O4/c1-19-7(16)4-6-9(17)11-2-3-15(6)10(18)8-12-5-13-14-8/h5-6H,2-4H2,1H3,(H,11,17)(H,12,13,14)
• InChIKey: HDLBPYMGXBCQDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[3-oxo-1-(1H-1,2,4-triazole-5-carbonyl)piperazin-2-yl]acetate
• IUPAC传统名: methyl 2-[3-oxo-1-(2H-1,2,4-triazole-3-carbonyl)piperazin-2-yl]acetate
• 别名: methyl [3-oxo-1-(1H-1,2,4-triazol-5-ylcarbonyl)piperazin-2-yl]acetate

理论计算性质

JChem

• Acid pKa: 6.150623
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0227695
• LogD (pH = 7.4): -3.0540924
• Log P: -1.9375143
• 摩尔折射率: 63.4014 cm^3
• 极化性: 23.514761 Å^3
• 极化表面积: 117.28 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -3.35
• LOG S: 0.4
• 极化表面积: 117.28 Å^2
• 可自由旋转的化学键: 4