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STK340197,BAS 03613508, 2-[4-(3,,4-dimethoxyphenyl)-6-(trifluoromethyl

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摘 要:STK340197,BAS 03613508, 2-[4-(3,,4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-,ethyl-5-methylpyrazol-4-yl)methyl]acetamide,Canonical SMILES: CCN1C(=C(C=N1)CNC(=O)CSC2=NC(=CC(=N2)C(F)(F)F)C3=CC(=C(C=C3)OC)OC)C,InChI: InChI=1/C22
[Synonyms]
STK340197
BAS 03613508

[Structure]
STK340197,BAS 03613508, 2-[4-(3,,4-dimethoxyphenyl)-6-(trifluoromethyl

[ Properties Computed from Structure]
Molecular Weight495.51787 [g/mol]
Molecular FormulaC22H24F3N5O3S
XLogP2.9
H-Bond Donor1
H-Bond Acceptor10
Rotatable Bond Count9
Tautomer Count2
Exact Mass495.155195
MonoIsotopic Mass495.155195
Topological Polar Surface Area91.2
Heavy Atom Count34
Formal Charge0
Complexity662
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: 2-[4-(3,
4-dimethoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-[(1-
ethyl-5-methylpyrazol-4-yl)methyl]acetamide
Canonical SMILES: CCN1C(=C(C=N1)CNC(=O)CSC2=NC(=CC(=N2)C(F)(F)F)C3=CC(=C(C=C3)OC)OC)C
InChI: InChI=1/C22H24F3N5O3S/c1-5-30-13(2)15(11-27-30)10-26-20(31)12-34-21-28-
16(9-19(29-21)22(23,24)25)14-6-7-17(32-3)18(8-14)33-4/h6-9,11H,5,10,
12H2,1-4H3,(H,26,31)/f/h26H

 
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