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ethyl,5-[3-(5-ethyl-2-hydroxy-4-methoxyphenyl)-5-methyl-1H-pyrazol-4-

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摘 要: ethyl,5-[3-(5-ethyl-2-hydroxy-4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]furan-,2-carboxylate,Canonical SMILES: CCC1=C(C=C(C(=C1)C2=NNC(=C2C3=CC=C(O3)C(=O)OCC)C)O)OC,InChI: InChI=1/C20H22N2O5/c1-5-12-9-13(14(23)10-17(12)25-4)19-18(11(3)21-22-19),15-7
[Synonyms]

[Structure]
 ethyl,5-[3-(5-ethyl-2-hydroxy-4-methoxyphenyl)-5-methyl-1H-pyrazol-4-

[ Properties Computed from Structure]
Molecular Weight370.39908 [g/mol]
Molecular FormulaC20H22N2O5
XLogP4
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count7
Tautomer Count11
Exact Mass370.152872
MonoIsotopic Mass370.152872
Topological Polar Surface Area97.6
Heavy Atom Count27
Formal Charge0
Complexity505
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: ethyl
5-[3-(5-ethyl-2-hydroxy-4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]furan-
2-carboxylate
Canonical SMILES: CCC1=C(C=C(C(=C1)C2=NNC(=C2C3=CC=C(O3)C(=O)OCC)C)O)OC
InChI: InChI=1/C20H22N2O5/c1-5-12-9-13(14(23)10-17(12)25-4)19-18(11(3)21-22-19)
15-7-8-16(27-15)20(24)26-6-2/h7-10,23H,5-6H2,1-4H3,(H,21,22)/f/h21H

 
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