methyl 3-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)propanoate

• ChemBase编号: 228126
• 分子式: C19H24N2O5
• 平均质量: 360.40426
• 单一同位素质量: 360.16852188
• SMILES: c1(C(c2cc(c(OCC(=C)C)cc2)OC)CC(=O)OC)c(=O)[nH][nH]c1C
• Canonical SMILES: COC(=O)CC(c1c(C)[nH][nH]c1=O)c1ccc(c(c1)OC)OCC(=C)C
• InChI: InChI=1S/C19H24N2O5/c1-11(2)10-26-15-7-6-13(8-16(15)24-4)14(9-17(22)25-5)18-12(3)20-21-19(18)23/h6-8,14H,1,9-10H2,2-5H3,(H2,20,21,23)
• InChIKey: KQLZJCRRYFCBSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-(5-methyl-3-oxo-2,3-dihydro-1H-pyrazol-4-yl)propanoate
• IUPAC传统名: methyl 3-{3-methoxy-4-[(2-methylprop-2-en-1-yl)oxy]phenyl}-3-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)propanoate

登记号

• PubChem SID: 164284036
• PubChem CID: 71755243

理论计算性质

• Acid pKa: 7.9224973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.5841343
• LogD (pH = 7.4): 1.4793605
• Log P: 1.585675
• 摩尔折射率: 108.469 cm^3
• 极化性: 37.545135 Å^3
• 极化表面积: 85.89 Å^2
• 可自由旋转的化学键: 9
• 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