4-[2-(diphenylmethyl)diazen-1-yl]-3-methyl-1H-pyrazol-5-ol

• ChemBase编号: 112186
• 分子式: C17H16N4O
• 平均质量: 292.33514
• 单一同位素质量: 292.13241115
• SMILES: Cc1n[nH]c(O)c1/N=N/C(c1ccccc1)c1ccccc1
• Canonical SMILES: Cc1n[nH]c(c1/N=N/C(c1ccccc1)c1ccccc1)O
• InChI: InChI=1S/C17H16N4O/c1-12-15(17(22)21-18-12)19-20-16(13-8-4-2-5-9-13)14-10-6-3-7-11-14/h2-11,16H,1H3,(H2,18,21,22)
• InChIKey: YWCRRUHKZAVZPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(diphenylmethyl)diazen-1-yl]-3-methyl-1H-pyrazol-5-ol
• IUPAC传统名: 4-[2-(diphenylmethyl)diazen-1-yl]-5-methyl-2H-pyrazol-3-ol
• 别名: 4-BENZALAZO-3-METHYL-5-HYDROXYPYRAZOLE

登记号

• PubChem SID: 162106625
• PubChem CID: 20623726

理论计算性质

• Acid pKa: 3.4821305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4560323
• LogD (pH = 7.4): 2.2785087
• Log P: 3.8586624
• 摩尔折射率: 86.9937 cm^3
• 极化性: 32.199272 Å^3
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

详细说明

MP Biomedicals - 05222850

MP Biomedicals Rare Chemical collection