(2E)-3-(3-methoxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-(1-methyl-1H-pyrazol-5-yl)prop-2-en-1-one

• ChemBase编号: 227884
• 分子式: C20H24N2O8
• 平均质量: 420.41316
• 单一同位素质量: 420.15326574
• SMILES: [C@@H]1([C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O)Oc1c(cc(/C=C/C(=O)c2n(ncc2)C)cc1)OC
• Canonical SMILES: OC[C@H]1O[C@@H](Oc2ccc(cc2OC)/C=C/C(=O)c2ccnn2C)[C@@H]([C@H]([C@H]1O)O)O
• InChI: InChI=1S/C20H24N2O8/c1-22-12(7-8-21-22)13(24)5-3-11-4-6-14(15(9-11)28-2)29-20-19(27)18(26)17(25)16(10-23)30-20/h3-9,16-20,23,25-27H,10H2,1-2H3/b5-3+/t16-,17+,18+,19-,20-/m1/s1
• InChIKey: WVLVJNLKKCZBSY-VNDLDURKSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-3-(3-methoxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-(1-methyl-1H-pyrazol-5-yl)prop-2-en-1-one
• IUPAC传统名: (2E)-3-(3-methoxy-4-{[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}phenyl)-1-(2-methylpyrazol-3-yl)prop-2-en-1-one

登记号

• PubChem SID: 164283794
• PubChem CID: 71755002

理论计算性质

• Acid pKa: 12.200004
• 质子受体: 9
• 质子供体: 4
• LogD (pH = 5.5): -0.49113378
• LogD (pH = 7.4): -0.49112526
• Log P: -0.4911182
• 摩尔折射率: 116.2464 cm^3
• 极化性: 40.74275 Å^3
• 极化表面积: 143.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds