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azepan-1-yl-[(5R,7S)-5-furan-2-yl-7-(trifluoromethyl)-4,5,6,,7-tetrah

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摘 要: azepan-1-yl-[(5R,7S)-5-furan-2-yl-7-(trifluoromethyl)-4,5,6,,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone,Canonical SMILES: C1CCCN(CC1)C(=O)C2=NN3C(CC(NC3=C2)C4=CC=CO4)C(F)(F)F,Isomeric SMILES: C1CCCN(CC1)C(=O)C2=NN3[C@@H](C[C@@H](NC3=C2)C4=C
[Synonyms]

[Structure]
 azepan-1-yl-[(5R,7S)-5-furan-2-yl-7-(trifluoromethyl)-4,5,6,,7-tetrah

[ Properties Computed from Structure]
Molecular Weight382.38015 [g/mol]
Molecular FormulaC18H21F3N4O2
XLogP2.8
H-Bond Donor1
H-Bond Acceptor8
Rotatable Bond Count2
Tautomer Count3
Exact Mass382.161661
MonoIsotopic Mass382.161661
Topological Polar Surface Area63.3
Heavy Atom Count27
Formal Charge0
Complexity539
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: azepan-1-yl-[(5R,7S)-5-furan-2-yl-7-(trifluoromethyl)-4,5,6,
7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]methanone
Canonical SMILES: C1CCCN(CC1)C(=O)C2=NN3C(CC(NC3=C2)C4=CC=CO4)C(F)(F)F
Isomeric SMILES: C1CCCN(CC1)C(=O)C2=NN3[C@@H](C[C@@H](NC3=C2)C4=CC=CO4)C(F)(F)F
InChI: InChI=1/C18H21F3N4O2/c19-18(20,
21)15-10-12(14-6-5-9-27-14)22-16-11-13(23-25(15)16)17(26)24-7-3-1-2-4-8-
24/h5-6,9,11-12,15,22H,1-4,7-8,10H2

 
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