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(5R,7R)-N-(2-ethoxyphenyl)-5-furan-2-yl-7-(trifluoromethyl)-4,5,6,,7-

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摘 要: (5R,7R)-N-(2-ethoxyphenyl)-5-furan-2-yl-7-(trifluoromethyl)-4,5,6,,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide,Canonical SMILES: CCOC1=CC=CC=C1NC(=O)C2=NN3C(CC(NC3=C2)C4=CC=CO4)C(F)(F)F,Isomeric SMILES: CCOC1=CC=CC=C1NC(=O)C2=NN3[C@H](C[C@@H
[Synonyms]

[Structure]
 (5R,7R)-N-(2-ethoxyphenyl)-5-furan-2-yl-7-(trifluoromethyl)-4,5,6,,7-

[ Properties Computed from Structure]
Molecular Weight420.38507 [g/mol]
Molecular FormulaC20H19F3N4O3
XLogP3.4
H-Bond Donor2
H-Bond Acceptor9
Rotatable Bond Count5
Tautomer Count6
Exact Mass420.140925
MonoIsotopic Mass420.140925
Topological Polar Surface Area81.3
Heavy Atom Count30
Formal Charge0
Complexity608
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)-N-(2-ethoxyphenyl)-5-furan-2-yl-7-(trifluoromethyl)-4,5,6,
7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
Canonical SMILES: CCOC1=CC=CC=C1NC(=O)C2=NN3C(CC(NC3=C2)C4=CC=CO4)C(F)(F)F
Isomeric SMILES: CCOC1=CC=CC=C1NC(=O)C2=NN3[C@H](C[C@@H](NC3=C2)C4=CC=CO4)C(F)(F)F
InChI: InChI=1/C20H19F3N4O3/c1-2-29-15-7-4-3-6-12(15)25-19(28)14-11-18-24-13
(16-8-5-9-30-16)10-17(20(21,22)23)27(18)26-14/h3-9,11,13,17,24H,2,10H2,
1H3,(H,25,28)/f/h25H

 
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