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STK340205,BAS 03664842, N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[4-

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摘 要:STK340205,BAS 03664842, N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[4-(4-methoxyphenyl)-6-,(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylpropanamide,Canonical SMILES: CCN1C=C(C(=N1)C)CN(C)C(=O)CCSC2=NC(=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)OC,InChI: InChI
[Synonyms]
STK340205
BAS 03664842

[Structure]
STK340205,BAS 03664842, N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[4-

[ Properties Computed from Structure]
Molecular Weight493.54505 [g/mol]
Molecular FormulaC23H26F3N5O2S
XLogP3.7
H-Bond Donor0
H-Bond Acceptor9
Rotatable Bond Count9
Exact Mass493.17593
MonoIsotopic Mass493.17593
Topological Polar Surface Area73.1
Heavy Atom Count34
Formal Charge0
Complexity651
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[4-(4-methoxyphenyl)-6-
(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-methylpropanamide
Canonical SMILES: CCN1C=C(C(=N1)C)CN(C)C(=O)CCSC2=NC(=CC(=N2)C(F)(F)F)C3=CC=C(C=C3)OC
InChI: InChI=1/C23H26F3N5O2S/c1-5-31-14-17(15(2)29-31)13-30(3)21(32)10-11-34-
22-27-19(12-20(28-22)23(24,25)26)16-6-8-18(33-4)9-7-16/h6-9,12,14H,5,
10-11,13H2,1-4H3

 
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