ethyl 4-{[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]carbamoyl}piperazine-1-carboxylate

• ChemBase编号: 741634
• 分子式: C17H22N6O3
• 平均质量: 358.39498
• 单一同位素质量: 358.17533859
• SMILES: c1(nnc([nH]1)C)c1cc(NC(=O)N2CCN(C(=O)OCC)CC2)ccc1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Nc1cccc(c1)c1nnc([nH]1)C
• InChI: InChI=1S/C17H22N6O3/c1-3-26-17(25)23-9-7-22(8-10-23)16(24)19-14-6-4-5-13(11-14)15-18-12(2)20-21-15/h4-6,11H,3,7-10H2,1-2H3,(H,19,24)(H,18,20,21)
• InChIKey: DUNATDGABPCYDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]carbamoyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]carbamoyl}piperazine-1-carboxylate
• 别名: ethyl 4-({[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]amino}carbonyl)piperazine-1-carboxylate

理论计算性质

JChem

• Acid pKa: 10.521714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.44239253
• LogD (pH = 7.4): 0.44348234
• Log P: 0.4437891
• 摩尔折射率: 108.7979 cm^3
• 极化性: 36.576305 Å^3
• 极化表面积: 103.45 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: 5
• 质子供体: 2
• Log P: -0.42
• LOG S: -2.76
• 极化表面积: 103.45 Å^2
• 可自由旋转的化学键: 4