4-(2H-1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 2553
• 分子式: C19H16N2O6
• 平均质量: 368.34014
• 单一同位素质量: 368.10083624
• SMILES: c1c2OCOc2ccc1c1c(C(=O)O)[nH]nc1c1cc(CC)c(O)cc1O
• Canonical SMILES: CCc1cc(c(cc1O)O)c1n[nH]c(c1c1ccc2c(c1)OCO2)C(=O)O
• InChI: InChI=1S/C19H16N2O6/c1-2-9-5-11(13(23)7-12(9)22)17-16(18(19(24)25)21-20-17)10-3-4-14-15(6-10)27-8-26-14/h3-7,22-23H,2,8H2,1H3,(H,20,21)(H,24,25)
• InChIKey: LCTWZJKHOGKNMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-yl)-3-(5-ethyl-2,4-dihydroxyphenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-yl)-5-(5-ethyl-2,4-dihydroxyphenyl)-2H-pyrazole-3-carboxylic acid
• 别名: 4-(1,3-Benzodioxol-5-Yl)-5-(5-Ethyl-2,4-Dihydroxyphenyl)-2h-Pyrazole-3-Carboxylic Acid

登记号

• PubChem SID: 160966003; 46509084
• PubChem CID: 5326934

理论计算性质

JChem

• Acid pKa: 3.4712832
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): 1.4884466
• LogD (pH = 7.4): 0.10698906
• Log P: 3.5094078
• 摩尔折射率: 96.1504 cm^3
• 极化性: 38.65746 Å^3
• 极化表面积: 124.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.06
• LOG S: -3.36
• 溶解度: 1.60e-01 g/l

详细说明

DrugBank - DB02840

Drug information: experimental