3-amino-1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)thiourea

• ChemBase编号: 230593
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=S)NN
• Canonical SMILES: NNC(=S)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C12H15N5OS/c1-8-10(14-12(19)15-13)11(18)17(16(8)2)9-6-4-3-5-7-9/h3-7H,13H2,1-2H3,(H2,14,15,19)
• InChIKey: AECZZXCAOYZBRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-amino-1-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)thiourea
• IUPAC传统名: 3-amino-1-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)thiourea
• 别名: N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)hydrazinecarbothioamide

登记号

• CAS号: 96447-49-3
• MDL号: MFCD00433619
• PubChem SID: 164286503
• PubChem CID: 722817

理论计算性质

• Acid pKa: 9.556252
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.4069761
• LogD (pH = 7.4): 0.41090196
• Log P: 0.41366154
• 摩尔折射率: 80.6372 cm^3
• 极化性: 29.874847 Å^3
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -1.679

产品相关信息

• 纯度: 95%