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(5S,7R)-N-(4-dimethylaminophenyl)-5-furan-2-yl-7-(trifluoromethyl)-4,

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摘 要: (5S,7R)-N-(4-dimethylaminophenyl)-5-furan-2-yl-7-(trifluoromethyl)-4,5,,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide,Canonical SMILES: CN(C)C1=CC=C(C=C1)NC(=O)C2=NN3C(CC(NC3=C2)C4=CC=CO4)C(F)(F)F,Isomeric SMILES: CN(C)C1=CC=C(C=C1)NC(=O)C2=
[Synonyms]

[Structure]
 (5S,7R)-N-(4-dimethylaminophenyl)-5-furan-2-yl-7-(trifluoromethyl)-4,

[ Properties Computed from Structure]
Molecular Weight419.40031 [g/mol]
Molecular FormulaC20H20F3N5O2
XLogP3.3
H-Bond Donor2
H-Bond Acceptor9
Rotatable Bond Count4
Tautomer Count6
Exact Mass419.15691
MonoIsotopic Mass419.15691
Topological Polar Surface Area75.3
Heavy Atom Count30
Formal Charge0
Complexity612
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,7R)-N-(4-dimethylaminophenyl)-5-furan-2-yl-7-(trifluoromethyl)-4,5,
6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
Canonical SMILES: CN(C)C1=CC=C(C=C1)NC(=O)C2=NN3C(CC(NC3=C2)C4=CC=CO4)C(F)(F)F
Isomeric SMILES: CN(C)C1=CC=C(C=C1)NC(=O)C2=NN3[C@H](C[C@H](NC3=C2)C4=CC=CO4)C(F)(F)F
InChI: InChI=1/C20H20F3N5O2/c1-27(2)13-7-5-12(6-8-13)24-19(29)15-11-18-25-14
(16-4-3-9-30-16)10-17(20(21,22)23)28(18)26-15/h3-9,11,14,17,25H,10H2,
1-2H3,(H,24,29)/t14-,17+/m0/s1/f/h24H

 
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