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

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摘 要: (5R,7S)-N-[(1,,5-dimethylpyrazol-4-yl)methyl]-5-furan-2-yl-N-methyl-7-(trifluoromethyl),-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide,Canonical SMILES: CC1=C(C=NN1C)CN(C)C(=O)C2=NN3C(CC(NC3=C2)C4=CC=CO4)C(F)(F)F,Isomeric SMILES: CC1=C(C
[Synonyms]

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

[ Properties Computed from Structure]
Molecular Weight422.40425 [g/mol]
Molecular FormulaC19H21F3N6O2
XLogP2.1
H-Bond Donor1
H-Bond Acceptor10
Rotatable Bond Count4
Tautomer Count3
Exact Mass422.167809
MonoIsotopic Mass422.167809
Topological Polar Surface Area81.1
Heavy Atom Count30
Formal Charge0
Complexity638
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,7S)-N-[(1,
5-dimethylpyrazol-4-yl)methyl]-5-furan-2-yl-N-methyl-7-(trifluoromethyl)
-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-2-carboxamide
Canonical SMILES: CC1=C(C=NN1C)CN(C)C(=O)C2=NN3C(CC(NC3=C2)C4=CC=CO4)C(F)(F)F
Isomeric SMILES: CC1=C(C=NN1C)CN(C)C(=O)C2=NN3[C@@H](C[C@@H](NC3=C2)C4=CC=CO4)C(F)(F)F
InChI: InChI=1/C19H21F3N6O2/c1-11-12(9-23-27(11)3)10-26(2)18(29)14-8-17-24-13
(15-5-4-6-30-15)7-16(19(20,21)22)28(17)25-14/h4-6,8-9,13,16,24H,7,10H2,
1-3H3

 
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