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(5R,7R)-N-(1,,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-furan-2-yl-7-(

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摘 要: (5R,7R)-N-(1,,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-furan-2-yl-7-(trifluoromethyl)-,4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide,Canonical SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=NN4C(CC(NC4=C3)C5=CC=CO5)C(F)(F)F,Isomeric SMILE
[Synonyms]

[Structure]
 (5R,7R)-N-(1,,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-furan-2-yl-7-(

[ Properties Computed from Structure]
Molecular Weight486.44645 [g/mol]
Molecular FormulaC23H21F3N6O3
XLogP2.9
H-Bond Donor2
H-Bond Acceptor10
Rotatable Bond Count4
Tautomer Count6
Exact Mass486.162723
MonoIsotopic Mass486.162723
Topological Polar Surface Area95.6
Heavy Atom Count35
Formal Charge0
Complexity877
Isotope Atom Count0
Defined Atom StereoCenter Count2
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (5R,7R)-N-(1,
5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-5-furan-2-yl-7-(trifluoromethyl)-
4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
Canonical SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=NN4C(CC(NC4=C3)C5=CC=CO5)C(F)(F)F
Isomeric SMILES: CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)C3=NN4[C@H](C[C@@H](NC4=C3)C5=CC=CO5)
C(F)(F)F
InChI: InChI=1/C23H21F3N6O3/c1-13-20(22(34)32(30(13)2)14-7-4-3-5-8-14)28-21(33)
16-12-19-27-15(17-9-6-10-35-17)11-18(23(24,25)26)31(19)29-16/h3-10,12,
15,18,27H,11H2,1-2H3,(H,28,33)/f/h28H

 
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