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(5S,7S)-N-[3,,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-5-fu

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摘 要: (5S,7S)-N-[3,,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-5-furan-2-yl-7-,(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,,5-a]pyrimidine-2-carboxamide,Canonical SMILES: CC1=CC=C(C=C1)CN2C(=C(C(=N2)C)NC(=O)C3=NN4C(CC(NC4=C3)C5=CC=CO5)C(F)(F),F
[Synonyms]

[Structure]
 (5S,7S)-N-[3,,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-5-fu

[ Properties Computed from Structure]
Molecular Weight498.50021 [g/mol]
Molecular FormulaC25H25F3N6O2
XLogP4.5
H-Bond Donor2
H-Bond Acceptor10
Rotatable Bond Count5
Tautomer Count6
Exact Mass498.199109
MonoIsotopic Mass498.199109
Topological Polar Surface Area89.9
Heavy Atom Count36
Formal Charge0
Complexity779
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)-N-[3,
5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-5-furan-2-yl-7-
(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,
5-a]pyrimidine-2-carboxamide
Canonical SMILES: CC1=CC=C(C=C1)CN2C(=C(C(=N2)C)NC(=O)C3=NN4C(CC(NC4=C3)C5=CC=CO5)C(F)(F)
F)C
Isomeric SMILES: CC1=CC=C(C=C1)CN2C(=C(C(=N2)C)NC(=O)C3=NN4[C@@H](C[C@H](NC4=C3)C5=CC=
CO5)C(F)(F)F)C
InChI: InChI=1/C25H25F3N6O2/c1-14-6-8-17(9-7-14)13-33-16(3)23(15(2)31-33)30-24
(35)19-12-22-29-18(20-5-4-10-36-20)11-21(25(26,27)28)34(22)32-19/h4-10,
12,18,21,29H,11,13H2,1-3H3,(H,30,35)/f/h30H

 
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