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

• ChemBase编号: 227796
• 分子式: C17H18N2O4
• 平均质量: 314.33582
• 单一同位素质量: 314.12665707
• SMILES: c1(C(C2=Cc3c(OC2)cccc3)CC(=O)OC)c(=O)[nH][nH]c1C
• Canonical SMILES: COC(=O)CC(c1c(C)[nH][nH]c1=O)C1=Cc2c(OC1)cccc2
• InChI: InChI=1S/C17H18N2O4/c1-10-16(17(21)19-18-10)13(8-15(20)22-2)12-7-11-5-3-4-6-14(11)23-9-12/h3-7,13H,8-9H2,1-2H3,(H2,18,19,21)
• InChIKey: MPIDFWKIFYAAMX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164283706
• PubChem CID: 71754916

理论计算性质

• Acid pKa: 6.081051
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7549675
• LogD (pH = 7.4): -0.43865263
• Log P: 0.85981804
• 摩尔折射率: 96.6751 cm^3
• 极化性: 32.5263 Å^3
• 极化表面积: 76.66 Å^2
• 可自由旋转的化学键: 5
• 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