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ZINC00924495,BAS 03221839, N-cyclohexyl-2-[(4-cyclohexyl-5-pyridin-4-y

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摘 要:ZINC00924495,BAS 03221839, N-cyclohexyl-2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,,4-triazol-3-yl)sulfanyl]acetamide,Canonical SMILES: C1CCC(CC1)NC(=O)CSC2=NN=C(N2C3CCCCC3)C4=CC=NC=C4,InChI: InChI=1/C21H29N5OS/c27-19(23-17-7-3-1-4-8-17)15-28-21-25-24-20(16
[Synonyms]
ZINC00924495
BAS 03221839

[Structure]
ZINC00924495,BAS 03221839, N-cyclohexyl-2-[(4-cyclohexyl-5-pyridin-4-y

[ Properties Computed from Structure]
Molecular Weight399.55286 [g/mol]
Molecular FormulaC21H29N5OS
XLogP5.4
H-Bond Donor1
H-Bond Acceptor5
Rotatable Bond Count6
Tautomer Count2
Exact Mass399.209281
MonoIsotopic Mass399.209281
Topological Polar Surface Area72.7
Heavy Atom Count28
Formal Charge0
Complexity489
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-cyclohexyl-2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,
4-triazol-3-yl)sulfanyl]acetamide
Canonical SMILES: C1CCC(CC1)NC(=O)CSC2=NN=C(N2C3CCCCC3)C4=CC=NC=C4
InChI: InChI=1/C21H29N5OS/c27-19(23-17-7-3-1-4-8-17)15-28-21-25-24-20(16-11-13-
22-14-12-16)26(21)18-9-5-2-6-10-18/h11-14,17-18H,1-10,15H2,(H,23,
27)/f/h23H

 
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