2-{4-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy}acetohydrazide

• ChemBase编号: 121526
• 分子式: C20H22N4O5
• 平均质量: 398.41248
• 单一同位素质量: 398.15901982
• SMILES: c1(c(c2cc(c(cc2)OC)OC)c([nH]n1)C)c1c(cc(OCC(=O)NN)cc1)O
• Canonical SMILES: NNC(=O)COc1ccc(c(c1)O)c1n[nH]c(c1c1ccc(c(c1)OC)OC)C
• InChI: InChI=1S/C20H22N4O5/c1-11-19(12-4-7-16(27-2)17(8-12)28-3)20(24-23-11)14-6-5-13(9-15(14)25)29-10-18(26)22-21/h4-9,25H,10,21H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: XTCBLNSVLGEUCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy}acetohydrazide
• IUPAC传统名: 2-{4-[4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl]-3-hydroxyphenoxy}acetohydrazide
• 别名: 2-(4-(4-(3,4-dimethoxyphenyl)-5-methyl-1H-pyrazol-3-yl)-3-hydroxyphenoxy)acetohydrazide

登记号

• PubChem SID: 162215879
• PubChem CID: 5517619

理论计算性质

• Acid pKa: 8.430722
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.7531999
• LogD (pH = 7.4): 1.7168624
• Log P: 1.7552781
• 摩尔折射率: 108.5569 cm^3
• 极化性: 43.42771 Å^3
• 极化表面积: 131.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true