2-{3-hydroxy-4-[4-(4-methoxyphenyl)-5-methyl-1H-pyrazol-3-yl]phenoxy}acetohydrazide

• ChemBase编号: 121525
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(n[nH]c(c1c1ccc(cc1)OC)C)c1c(cc(OCC(=O)NN)cc1)O
• Canonical SMILES: NNC(=O)COc1ccc(c(c1)O)c1n[nH]c(c1c1ccc(cc1)OC)C
• InChI: InChI=1S/C19H20N4O4/c1-11-18(12-3-5-13(26-2)6-4-12)19(23-22-11)15-8-7-14(9-16(15)24)27-10-17(25)21-20/h3-9,24H,10,20H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: NQWSMBUJWXQVBD-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 162215878
• PubChem CID: 5517962

理论计算性质

• Acid pKa: 8.430818
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.9108704
• LogD (pH = 7.4): 1.8745418
• Log P: 1.9129493
• 摩尔折射率: 102.0937 cm^3
• 极化性: 40.911453 Å^3
• 极化表面积: 122.49 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true