4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase编号: 184001
• 分子式: C24H24N2O11
• 平均质量: 516.45416
• 单一同位素质量: 516.1380096
• SMILES: c1(c([nH]nc1c1c(cc(OC2C(C(C(C(O2)CO)O)O)O)cc1)O)C(=O)O)c1cc2c(OCCO2)cc1
• Canonical SMILES: OCC1OC(Oc2ccc(c(c2)O)c2n[nH]c(c2c2ccc3c(c2)OCCO3)C(=O)O)C(C(C1O)O)O
• InChI: InChI=1S/C24H24N2O11/c27-9-16-20(29)21(30)22(31)24(37-16)36-11-2-3-12(13(28)8-11)18-17(19(23(32)33)26-25-18)10-1-4-14-15(7-10)35-6-5-34-14/h1-4,7-8,16,20-22,24,27-31H,5-6,9H2,(H,25,26)(H,32,33)
• InChIKey: JTLPUINSVFNPLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1H-pyrazole-5-carboxylic acid
• IUPAC传统名: 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-(2-hydroxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-2H-pyrazole-3-carboxylic acid

登记号

• PubChem SID: 164239911
• PubChem CID: 16395860

理论计算性质

• Acid pKa: 3.4714367
• 质子受体: 12
• 质子供体: 7
• LogD (pH = 5.5): -1.8478398
• LogD (pH = 7.4): -3.252162
• Log P: 0.17324868
• 摩尔折射率: 123.8431 cm^3
• 极化性: 50.580406 Å^3
• 极化表面积: 204.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds