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ZINC00918317,BAS 03612079,ST018931,AK-968/12021069, N-(3-carbamoyl-4,5

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摘 要:ZINC00918317,BAS 03612079,ST018931,AK-968/12021069, N-(3-carbamoyl-4,5,6,,7-tetrahydro-1-benzothiophen-2-yl)-5-furan-2-yl-7-(trifluoromethyl),pyrazolo[1,5-a]pyrimidine-2-carboxamide,Canonical SMILES: C1CCC2=C(C1)C(=C(S2)NC(=O)C3=NN4C(=CC(=NC4=C3)C5=C
[Synonyms]
ZINC00918317
BAS 03612079
ST018931
AK-968/12021069

[Structure]
ZINC00918317,BAS 03612079,ST018931,AK-968/12021069, N-(3-carbamoyl-4,5

[ Properties Computed from Structure]
Molecular Weight475.44365 [g/mol]
Molecular FormulaC21H16F3N5O3S
XLogP0.9
H-Bond Donor2
H-Bond Acceptor9
Rotatable Bond Count4
Tautomer Count7
Exact Mass475.092595
MonoIsotopic Mass475.092595
Topological Polar Surface Area116
Heavy Atom Count33
Formal Charge0
Complexity774
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: N-(3-carbamoyl-4,5,6,
7-tetrahydro-1-benzothiophen-2-yl)-5-furan-2-yl-7-(trifluoromethyl)
pyrazolo[1,5-a]pyrimidine-2-carboxamide
Canonical SMILES: C1CCC2=C(C1)C(=C(S2)NC(=O)C3=NN4C(=CC(=NC4=C3)C5=CC=CO5)C(F)(F)F)C(=O)N
InChI: InChI=1/C21H16F3N5O3S/c22-21(23,
24)15-8-11(13-5-3-7-32-13)26-16-9-12(28-29(15)16)19(31)27-20-17(18(25)
30)10-4-1-2-6-14(10)33-20/h3,5,7-9H,1-2,4,6H2,(H2,25,30)(H,27,
31)/f/h27H,25H2

 
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