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(5R,,7R)-5-furan-2-yl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-7-,(

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摘 要: (5R,,7R)-5-furan-2-yl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-7-,(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,,5-a]pyrimidine-2-carboxamide,Canonical SMILES: CC1=CC=CC=C1CN2C=C(C=N2)NC(=O)C3=NN4C(CC(NC4=C3)C5=CC=CO5)C(F)(F)F,Isomeric SMILES: CC
[Synonyms]

[Structure]
 (5R,,7R)-5-furan-2-yl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-7-,(

[ Properties Computed from Structure]
Molecular Weight470.44705 [g/mol]
Molecular FormulaC23H21F3N6O2
XLogP4.1
H-Bond Donor2
H-Bond Acceptor10
Rotatable Bond Count5
Tautomer Count6
Exact Mass470.167809
MonoIsotopic Mass470.167809
Topological Polar Surface Area89.9
Heavy Atom Count34
Formal Charge0
Complexity727
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)-5-furan-2-yl-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-7-
(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,
5-a]pyrimidine-2-carboxamide
Canonical SMILES: CC1=CC=CC=C1CN2C=C(C=N2)NC(=O)C3=NN4C(CC(NC4=C3)C5=CC=CO5)C(F)(F)F
Isomeric SMILES: CC1=CC=CC=C1CN2C=C(C=N2)NC(=O)C3=NN4[C@H](C[C@@H](NC4=C3)C5=CC=CO5)C(F)
(F)F
InChI: InChI=1/C23H21F3N6O2/c1-14-5-2-3-6-15(14)12-31-13-16(11-27-31)28-22(33)
18-10-21-29-17(19-7-4-8-34-19)9-20(23(24,25)26)32(21)30-18/h2-8,10-11,
13,17,20,29H,9,12H2,1H3,(H,28,33)/f/h28H

 
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