2-ethyl-4-methyl-3-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

• ChemBase编号: 665464
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: n1c(NC(=O)N2C(C(=O)N(CC2)C)CC)snc1c1ccccc1
• Canonical SMILES: CCC1C(=O)N(C)CCN1C(=O)Nc1snc(n1)c1ccccc1
• InChI: InChI=1S/C16H19N5O2S/c1-3-12-14(22)20(2)9-10-21(12)16(23)18-15-17-13(19-24-15)11-7-5-4-6-8-11/h4-8,12H,3,9-10H2,1-2H3,(H,17,18,19,23)
• InChIKey: PLGTTZFYBKETIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-3-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
• IUPAC传统名: 2-ethyl-4-methyl-3-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide
• 别名: 2-ethyl-4-methyl-3-oxo-N-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.194332
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8020692
• LogD (pH = 7.4): 2.8014061
• Log P: 2.8020787
• 摩尔折射率: 104.0463 cm^3
• 极化性: 35.116734 Å^3
• 极化表面积: 78.43 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: 3.01
• LOG S: -4.29
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 3