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STK342028,BAS 03614173, 3-[4-(1,,3-benzodioxol-5-yl)-6-(trifluoromethy

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摘 要:STK342028,BAS 03614173, 3-[4-(1,,3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1,3,,5-trimethylpyrazol-4-yl)propanamide,Canonical SMILES: CC1=C(C(=NN1C)C)NC(=O)CCSC2=NC(=CC(=N2)C(F)(F)F)C3=CC4=C(C=C3)OCO4,InChI: InChI=1/C21H20F3N5
[Synonyms]
STK342028
BAS 03614173

[Structure]
STK342028,BAS 03614173, 3-[4-(1,,3-benzodioxol-5-yl)-6-(trifluoromethy

[ Properties Computed from Structure]
Molecular Weight479.47541 [g/mol]
Molecular FormulaC21H20F3N5O3S
XLogP3.5
H-Bond Donor1
H-Bond Acceptor10
Rotatable Bond Count6
Tautomer Count2
Exact Mass479.123895
MonoIsotopic Mass479.123895
Topological Polar Surface Area91.2
Heavy Atom Count33
Formal Charge0
Complexity690
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: 3-[4-(1,
3-benzodioxol-5-yl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanyl-N-(1,3,
5-trimethylpyrazol-4-yl)propanamide
Canonical SMILES: CC1=C(C(=NN1C)C)NC(=O)CCSC2=NC(=CC(=N2)C(F)(F)F)C3=CC4=C(C=C3)OCO4
InChI: InChI=1/C21H20F3N5O3S/c1-11-19(12(2)29(3)28-11)27-18(30)6-7-33-20-25-14
(9-17(26-20)21(22,23)24)13-4-5-15-16(8-13)32-10-31-15/h4-5,8-9H,6-7,
10H2,1-3H3,(H,27,30)/f/h27H

 
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