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(5S,7S)-5-furan-2-yl-N-(pyridin-4-ylmethyl)-7-(trifluoromethyl)-4,5,6

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摘 要: (5S,7S)-5-furan-2-yl-N-(pyridin-4-ylmethyl)-7-(trifluoromethyl)-4,5,6,,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide,Canonical SMILES: C1C(NC2=CC(=NN2C1C(F)(F)F)C(=O)NCC3=CC=NC=C3)C4=CC=CO4,Isomeric SMILES: C1[C@H](NC2=CC(=NN2[C@@H]1C(F)(F)F)C
[Synonyms]

[Structure]
 (5S,7S)-5-furan-2-yl-N-(pyridin-4-ylmethyl)-7-(trifluoromethyl)-4,5,6

[ Properties Computed from Structure]
Molecular Weight391.34715 [g/mol]
Molecular FormulaC18H16F3N5O2
XLogP1.9
H-Bond Donor2
H-Bond Acceptor9
Rotatable Bond Count4
Tautomer Count6
Exact Mass391.125609
MonoIsotopic Mass391.125609
Topological Polar Surface Area85
Heavy Atom Count28
Formal Charge0
Complexity558
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: (5S,7S)-5-furan-2-yl-N-(pyridin-4-ylmethyl)-7-(trifluoromethyl)-4,5,6,
7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
Canonical SMILES: C1C(NC2=CC(=NN2C1C(F)(F)F)C(=O)NCC3=CC=NC=C3)C4=CC=CO4
Isomeric SMILES: C1[C@H](NC2=CC(=NN2[C@@H]1C(F)(F)F)C(=O)NCC3=CC=NC=C3)C4=CC=CO4
InChI: InChI=1/C18H16F3N5O2/c19-18(20,
21)15-8-12(14-2-1-7-28-14)24-16-9-13(25-26(15)16)17(27)23-10-11-3-5-22-
6-4-11/h1-7,9,12,15,24H,8,10H2,(H,23,27)/f/h23H

 
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