{[1-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)propylidene]amino}thiourea

• ChemBase编号: 74564
• 分子式: C14H17N5OS
• 平均质量: 303.38268
• 单一同位素质量: 303.11538119
• SMILES: N1(c2ccccc2)C(=O)C(/C(=N/NC(=S)N)/CC)C(=N1)C
• Canonical SMILES: CC/C(=N\NC(=S)N)/C1C(=NN(C1=O)c1ccccc1)C
• InChI: InChI=1S/C14H17N5OS/c1-3-11(16-17-14(15)21)12-9(2)18-19(13(12)20)10-7-5-4-6-8-10/h4-8,12H,3H2,1-2H3,(H3,15,17,21)
• InChIKey: OTSSMGDBYOBPRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(3-methyl-5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-4-yl)propylidene]amino}thiourea
• IUPAC传统名: [1-(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)propylidene]aminothiourea
• 别名: 4-{2-[(aminothioxomethyl)amino]-2-aza-1-ethylvinyl}-3-methyl-1-phenyl-2-pyrazolin-5-one

登记号

• MDL号: MFCD00955283
• PubChem SID: 162039483
• PubChem CID: 5702900

理论计算性质

• Acid pKa: 11.469534
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2710247
• LogD (pH = 7.4): 2.2710567
• Log P: 2.2710772
• 摩尔折射率: 85.5528 cm^3
• 极化性: 32.686695 Å^3
• 极化表面积: 83.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true