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ASN 02993394,AG-690/40756117, N-(2,4-dimethoxyphenyl)-2-[[4-(phenylmet

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摘 要:ASN 02993394,AG-690/40756117, N-(2,4-dimethoxyphenyl)-2-[[4-(phenylmethyl)-5-pyridin-3-yl-1,2,,4-triazol-3-yl]sulfanyl]acetamide,Canonical SMILES: COC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)C4=CN=CC=C4)OC,InChI: InChI=1/C24H23N5O3S/c1-31-19-10-11
[Synonyms]
ASN 02993394
AG-690/40756117

[Structure]
ASN 02993394,AG-690/40756117, N-(2,4-dimethoxyphenyl)-2-[[4-(phenylmet

[ Properties Computed from Structure]
Molecular Weight461.53612 [g/mol]
Molecular FormulaC24H23N5O3S
XLogP4.8
H-Bond Donor1
H-Bond Acceptor7
Rotatable Bond Count9
Tautomer Count2
Exact Mass461.15216
MonoIsotopic Mass461.15216
Topological Polar Surface Area91.2
Heavy Atom Count33
Formal Charge0
Complexity609
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-(2,4-dimethoxyphenyl)-2-[[4-(phenylmethyl)-5-pyridin-3-yl-1,2,
4-triazol-3-yl]sulfanyl]acetamide
Canonical SMILES: COC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2CC3=CC=CC=C3)C4=CN=CC=C4)OC
InChI: InChI=1/C24H23N5O3S/c1-31-19-10-11-20(21(13-19)32-2)26-22(30)16-33-24-
28-27-23(18-9-6-12-25-14-18)29(24)15-17-7-4-3-5-8-17/h3-14H,15-16H2,
1-2H3,(H,26,30)/f/h26H

 
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