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[2-[(5S)-5-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-2,,5-dihydropyrazol-

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摘 要: [2-[(5S)-5-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-2,,5-dihydropyrazol-1-yl]-2-oxoethyl] 3-hydroxybenzoate,Canonical SMILES: COC1=C(C=C(C=C1)C2C=C(NN2C(=O)COC(=O)C3=CC(=CC=C3)O)C4=CC=CS4)OC,Isomeric SMILES: COC1=C(C=C(C=C1)[C@@H]2C=C(NN2C(=O)COC(=O)C3
[Synonyms]

[Structure]
 [2-[(5S)-5-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-2,,5-dihydropyrazol-

[ Properties Computed from Structure]
Molecular Weight466.50628 [g/mol]
Molecular FormulaC24H22N2O6S
XLogP3.2
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count8
Tautomer Count3
Exact Mass466.119857
MonoIsotopic Mass466.119857
Topological Polar Surface Area97.3
Heavy Atom Count33
Formal Charge0
Complexity734
Isotope Atom Count0
Defined Atom StereoCenter Count1
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: [2-[(5S)-5-(3,4-dimethoxyphenyl)-3-thiophen-2-yl-2,
5-dihydropyrazol-1-yl]-2-oxoethyl] 3-hydroxybenzoate
Canonical SMILES: COC1=C(C=C(C=C1)C2C=C(NN2C(=O)COC(=O)C3=CC(=CC=C3)O)C4=CC=CS4)OC
Isomeric SMILES: COC1=C(C=C(C=C1)[C@@H]2C=C(NN2C(=O)COC(=O)C3=CC(=CC=C3)O)C4=CC=CS4)OC
InChI: InChI=1/C24H22N2O6S/c1-30-20-9-8-15(12-21(20)31-2)19-13-18(22-7-4-10-33-
22)25-26(19)23(28)14-32-24(29)16-5-3-6-17(27)11-16/h3-13,19,25,27H,14H2,
1-2H3/t19-/m0/s1

 
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