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ZINC02644271,T5238533, (5-phenyl-1,3,4-oxadiazol-2-yl)methyl,3,5-dimet

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摘 要:ZINC02644271,T5238533, (5-phenyl-1,3,4-oxadiazol-2-yl)methyl,3,5-dimethyl-1-phenylpyrazole-4-carboxylate,Canonical SMILES: CC1=C(C(=NN1C2=CC=CC=C2)C)C(=O)OCC3=NN=C(O3)C4=CC=CC=C4,InChI: InChI=1/C21H18N4O3/c1-14-19(15(2)25(24-14)17-11-7-4-8-12-17)21(2
[Synonyms]
ZINC02644271
T5238533

[Structure]
ZINC02644271,T5238533, (5-phenyl-1,3,4-oxadiazol-2-yl)methyl,3,5-dimet

[ Properties Computed from Structure]
Molecular Weight374.39262 [g/mol]
Molecular FormulaC21H18N4O3
XLogP5
H-Bond Donor0
H-Bond Acceptor7
Rotatable Bond Count6
Exact Mass374.13789
MonoIsotopic Mass374.13789
Topological Polar Surface Area83
Heavy Atom Count28
Formal Charge0
Complexity522
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: (5-phenyl-1,3,4-oxadiazol-2-yl)methyl
3,5-dimethyl-1-phenylpyrazole-4-carboxylate
Canonical SMILES: CC1=C(C(=NN1C2=CC=CC=C2)C)C(=O)OCC3=NN=C(O3)C4=CC=CC=C4
InChI: InChI=1/C21H18N4O3/c1-14-19(15(2)25(24-14)17-11-7-4-8-12-17)21(26)27-13-
18-22-23-20(28-18)16-9-5-3-6-10-16/h3-12H,13H2,1-2H3

 
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