methyl 3-(3,4-dihydroxy-5-methoxyphenyl)-3-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)propanoate

• ChemBase编号: 228168
• 分子式: C15H18N2O6
• 平均质量: 322.31322
• 单一同位素质量: 322.11648631
• SMILES: c1(C(c2cc(c(c(c2)OC)O)O)CC(=O)OC)c(=O)[nH][nH]c1C
• Canonical SMILES: COC(=O)CC(c1c(C)[nH][nH]c1=O)c1cc(O)c(c(c1)OC)O
• InChI: InChI=1S/C15H18N2O6/c1-7-13(15(21)17-16-7)9(6-12(19)23-3)8-4-10(18)14(20)11(5-8)22-2/h4-5,9,18,20H,6H2,1-3H3,(H2,16,17,21)
• InChIKey: XZFVWRHHYJIQOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(3,4-dihydroxy-5-methoxyphenyl)-3-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)propanoate
• IUPAC传统名: methyl 3-(3,4-dihydroxy-5-methoxyphenyl)-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate

登记号

• PubChem SID: 164284078
• PubChem CID: 71755284

理论计算性质

• Acid pKa: 7.910132
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 0.16001692
• LogD (pH = 7.4): 0.051633112
• Log P: 0.16160451
• 摩尔折射率: 92.5229 cm^3
• 极化性: 31.050549 Å^3
• 极化表面积: 117.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds