2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide

• ChemBase编号: 229947
• 分子式: C15H16N6O2S2
• 平均质量: 376.45654
• 单一同位素质量: 376.07761578
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)CSc1sc(nn1)N
• Canonical SMILES: O=C(Nc1c(C)n(n(c1=O)c1ccccc1)C)CSc1nnc(s1)N
• InChI: InChI=1S/C15H16N6O2S2/c1-9-12(17-11(22)8-24-15-19-18-14(16)25-15)13(23)21(20(9)2)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H2,16,18)(H,17,22)
• InChIKey: GIWWICXKOBQTHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)acetamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)acetamide
• 别名: 2-(5-Amino-[1,3,4]thiadiazol-2-ylsulfanyl)-N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-acetamide

登记号

• MDL号: MFCD00374406
• PubChem SID: 164285857
• PubChem CID: 1937572

理论计算性质

• Acid pKa: 12.36898
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.45988965
• LogD (pH = 7.4): 0.45988727
• Log P: 0.4598914
• 摩尔折射率: 100.8691 cm^3
• 极化性: 36.603207 Å^3
• 极化表面积: 104.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 142 - 144°C
• 疏水性(logP): -1.287

产品相关信息

• 纯度: 95%