N-(1-ethyl-1H-1,2,4-triazol-3-yl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide

• ChemBase编号: 756533
• 分子式: C16H20N6O2
• 平均质量: 328.369
• 单一同位素质量: 328.16477391
• SMILES: N1(C(=O)Nc2ncn(n2)CC)C(C(=O)N(CC1)c1ccccc1)C
• Canonical SMILES: CCn1cnc(n1)NC(=O)N1CCN(C(=O)C1C)c1ccccc1
• InChI: InChI=1S/C16H20N6O2/c1-3-20-11-17-15(19-20)18-16(24)21-9-10-22(14(23)12(21)2)13-7-5-4-6-8-13/h4-8,11-12H,3,9-10H2,1-2H3,(H,18,19,24)
• InChIKey: FOEACUGCTHIGNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide
• IUPAC传统名: N-(1-ethyl-1,2,4-triazol-3-yl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide
• 别名: N-(1-ethyl-1H-1,2,4-triazol-3-yl)-2-methyl-3-oxo-4-phenylpiperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.62012
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2752874
• LogD (pH = 7.4): 1.2752628
• Log P: 1.2752877
• 摩尔折射率: 102.1659 cm^3
• 极化性: 33.354 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.97
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 3