5-methyl-2-phenyl-4-(2-phenyldiazen-1-yl)-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 129645
• 分子式: C16H14N4O
• 平均质量: 278.30856
• 单一同位素质量: 278.11676109
• SMILES: Cc1[nH]n(c2ccccc2)c(=O)c1/N=N/c1ccccc1
• Canonical SMILES: Cc1[nH]n(c(=O)c1/N=N/c1ccccc1)c1ccccc1
• InChI: InChI=1S/C16H14N4O/c1-12-15(18-17-13-8-4-2-5-9-13)16(21)20(19-12)14-10-6-3-7-11-14/h2-11,19H,1H3
• InChIKey: XOCUHWXGSSSCTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-phenyl-4-(2-phenyldiazen-1-yl)-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 5-methyl-2-phenyl-4-(2-phenyldiazen-1-yl)-1H-pyrazol-3-one
• 别名: Solvent Yellow 16; C.I. disperse yellow; C.I. 12700; 4-phenylazo-1-phenyl-3-methyl-5-pyrazolone; 2,4-dihydro-5-methyl-2-phenyl-4-(phenylazo)-3H-pyrazol-3-one; Sudan Yellow 3G

登记号

• CAS号: 4314-14-1
• PubChem SID: 162223934
• PubChem CID: 5395801
• Chemspider ID: 14850402
• 维基百科标题: Sudan_Yellow_3G

理论计算性质

• Acid pKa: 6.129461
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2200856
• LogD (pH = 7.4): 2.3370376
• Log P: 3.3056228
• 摩尔折射率: 94.4263 cm^3
• 极化性: 30.31406 Å^3
• 极化表面积: 57.06 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true