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)propanamide

• ChemBase编号: 229948
• 分子式: C16H18N6O2S2
• 平均质量: 390.48312
• 单一同位素质量: 390.09326585
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)C(Sc1sc(nn1)N)C
• Canonical SMILES: O=C(C(Sc1nnc(s1)N)C)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C16H18N6O2S2/c1-9-12(14(24)22(21(9)3)11-7-5-4-6-8-11)18-13(23)10(2)25-16-20-19-15(17)26-16/h4-8,10H,1-3H3,(H2,17,19)(H,18,23)
• InChIKey: SSBKHOFUKIKJGH-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)propanamide
• IUPAC传统名: 2-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)propanamide
• 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)-propionamide

登记号

• MDL号: MFCD03653132
• PubChem SID: 164285858
• PubChem CID: 3575112

理论计算性质

• Acid pKa: 12.337645
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.028654
• LogD (pH = 7.4): 1.0286512
• Log P: 1.0286556
• 摩尔折射率: 105.363 cm^3
• 极化性: 38.432915 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: 144 - 146°C
• 疏水性(logP): -0.978

产品相关信息

• 纯度: 95%