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ASN 03108224 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,,4-a]isoquinolin-3-

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摘 要:ASN 03108224 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,,4-a]isoquinolin-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide,Canonical SMILES: CC1(CC2=CC=CC=C2C3=NN=C(N31)SCC(=O)NC4=CC=CC=C4C5=CC=CC=C5)C,InChI: InChI=1/C26H24N4OS/c1-26(2)16-19-12-6-7-14-21(19)24-2
[Synonyms]
ASN 03108224
[Structure]
ASN 03108224 2-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,,4-a]isoquinolin-3-

[ Properties Computed from Structure]
Molecular Weight440.55996 [g/mol]
Molecular FormulaC26H24N4OS
XLogP5.4
H-Bond Donor1
H-Bond Acceptor4
Rotatable Bond Count5
Tautomer Count2
Exact Mass440.167082
MonoIsotopic Mass440.167082
Topological Polar Surface Area59.8
Heavy Atom Count32
Formal Charge0
Complexity652
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-[(5,5-dimethyl-6H-[1,2,4]triazolo[5,
4-a]isoquinolin-3-yl)sulfanyl]-N-(2-phenylphenyl)acetamide
Canonical SMILES: CC1(CC2=CC=CC=C2C3=NN=C(N31)SCC(=O)NC4=CC=CC=C4C5=CC=CC=C5)C
InChI: InChI=1/C26H24N4OS/c1-26(2)16-19-12-6-7-14-21(19)24-28-29-25(30(24)26)
32-17-23(31)27-22-15-9-8-13-20(22)18-10-4-3-5-11-18/h3-15H,16-17H2,
1-2H3,(H,27,31)/f/h27H

 
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