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5-methyl-N-[[(E)-2-methyl-3-[4-[(Z)-2-methyl-3-[(5-methyl1H-pyrazole-

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摘 要: 5-methyl-N-[[(E)-2-methyl-3-[4-[(Z)-2-methyl-3-[(5-methyl1H-pyrazole-3-,carbonyl)hydrazinylidene]prop-1-enyl]phenyl]prop-2-enylidene]amino]-1H-,pyrazole-3-carboxamide,Canonical SMILES: CC1=CC(=NN1)C(=O)NN=CC(=CC2=CC=C(C=C2)C=C(C)C=NNC(=O)C3=NNC(=C3)
[Synonyms]

[Structure]
 5-methyl-N-[[(E)-2-methyl-3-[4-[(Z)-2-methyl-3-[(5-methyl1H-pyrazole-

[ Properties Computed from Structure]
Molecular Weight458.51564 [g/mol]
Molecular FormulaC24H26N8O2
XLogP4.6
H-Bond Donor4
H-Bond Acceptor8
Rotatable Bond Count8
Tautomer Count15
Exact Mass458.217872
MonoIsotopic Mass458.217872
Topological Polar Surface Area140
Heavy Atom Count34
Formal Charge0
Complexity761
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count2
Undefined Bond StereoCenter Count2
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 5-methyl-N-[[(E)-2-methyl-3-[4-[(Z)-2-methyl-3-[(5-methyl1H-pyrazole-3-
carbonyl)hydrazinylidene]prop-1-enyl]phenyl]prop-2-enylidene]amino]-1H-
pyrazole-3-carboxamide
Canonical SMILES: CC1=CC(=NN1)C(=O)NN=CC(=CC2=CC=C(C=C2)C=C(C)C=NNC(=O)C3=NNC(=C3)C)C
Isomeric SMILES: CC1=CC(=NN1)C(=O)NN=C/C(=C/C2=CC=C(C=C2)\C=C(\C)/C=NNC(=O)C3=NNC(=C3)C)/
C
InChI: InChI=1/C24H26N8O2/c1-15(13-25-31-23(33)21-11-17(3)27-29-21)9-19-5-7-20
(8-6-19)10-16(2)14-26-32-24(34)22-12-18(4)28-30-22/h5-14H,1-4H3,(H,27,
29)(H,28,30)(H,31,33)(H,32,34)/b15-9-,16-10+,25-13u,26-14u/f/h27-28,
31-32H

 
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