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Oprea1_687246,ASN 03433265, 5-chloro-N-[2,,5-diethoxy-4-[(4-methoxyben

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摘 要:Oprea1_687246,ASN 03433265, 5-chloro-N-[2,,5-diethoxy-4-[(4-methoxybenzoyl)amino]phenyl]-3-methyl-1-phenylpyrazole-,4-carboxamide,Canonical SMILES: CCOC1=CC(=C(C=C1NC(=O)C2=CC=C(C=C2)OC)OCC)NC(=O)C3=C(N(N=C3C)C4=CC=CC=,C4)Cl,InChI: InChI=1/C29H29ClN4
[Synonyms]
Oprea1_687246
ASN 03433265

[Structure]
Oprea1_687246,ASN 03433265, 5-chloro-N-[2,,5-diethoxy-4-[(4-methoxyben

[ Properties Computed from Structure]
Molecular Weight549.01736 [g/mol]
Molecular FormulaC29H29ClN4O5
XLogP5
H-Bond Donor2
H-Bond Acceptor7
Rotatable Bond Count10
Tautomer Count4
Exact Mass548.182648
MonoIsotopic Mass548.182648
Topological Polar Surface Area104
Heavy Atom Count39
Formal Charge0
Complexity792
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: 5-chloro-N-[2,
5-diethoxy-4-[(4-methoxybenzoyl)amino]phenyl]-3-methyl-1-phenylpyrazole-
4-carboxamide
Canonical SMILES: CCOC1=CC(=C(C=C1NC(=O)C2=CC=C(C=C2)OC)OCC)NC(=O)C3=C(N(N=C3C)C4=CC=CC=
C4)Cl
InChI: InChI=1/C29H29ClN4O5/c1-5-38-24-17-23(32-29(36)26-18(3)33-34(27(26)30)
20-10-8-7-9-11-20)25(39-6-2)16-22(24)31-28(35)19-12-14-21(37-4)15-13-19/
h7-17H,5-6H2,1-4H3,(H,31,35)(H,32,36)/f/h31-32H

 
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