2-{4-[4-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

• ChemBase编号: 182946
• 分子式: C24H26N2O9
• 平均质量: 486.47124
• 单一同位素质量: 486.16383042
• SMILES: c1(c(c2cc3c(OCO3)cc2)c[nH]n1)c1c(cc(OC2C(C(C(C(O2)CO)O)O)O)c(c1)CC)O
• Canonical SMILES: OCC1OC(Oc2cc(O)c(cc2CC)c2n[nH]cc2c2ccc3c(c2)OCO3)C(C(C1O)O)O
• InChI: InChI=1S/C24H26N2O9/c1-2-11-5-13(20-14(8-25-26-20)12-3-4-16-18(6-12)33-10-32-16)15(28)7-17(11)34-24-23(31)22(30)21(29)19(9-27)35-24/h3-8,19,21-24,27-31H,2,9-10H2,1H3,(H,25,26)
• InChIKey: GWCQPUMHZWNQBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol
• IUPAC传统名: 2-{4-[4-(2H-1,3-benzodioxol-5-yl)-1H-pyrazol-3-yl]-2-ethyl-5-hydroxyphenoxy}-6-(hydroxymethyl)oxane-3,4,5-triol

登记号

• PubChem SID: 164238856
• PubChem CID: 16395572

理论计算性质

• Acid pKa: 8.7839365
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): 1.6634787
• LogD (pH = 7.4): 1.6462967
• Log P: 1.6637557
• 摩尔折射率: 121.1611 cm^3
• 极化性: 49.914585 Å^3
• 极化表面积: 166.75 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: Derivatives & analogs of Natural Compounds