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Chemical ID: 5885177
Chemical ID:
5885177
Name [?]:
4-bromo-N-[[2-(m-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-N-propyl-benzamide
SMILES [?]:
CCCN(CC(=O)Nc1cc(nn1c2cccc(c2)C)C(C)(C)C)C(=O)c3ccc(cc3)Br
InChi [?]:
InChI=1/C26H31BrN4O2/c1-6-14-30(25(33)19-10-12-20(27)13-11-19)17-24(32)28-23-16-22(26(3,4)5)29-31(23)21-9-7-8-18(2)15-21/h7-13,15-16H,6,14,17H2,1-5H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,20,22,23,24,2,16,17,15,28,32,29,31,3,19,10,5,18,27,30,14,11,9,6,25,21,33,8,12,4,13,7,26/E:(3,4,5)(10,11)(12,13)/rA:33nCCCNCCONCCCNNCCCCCCCCCCCCOCCCCCCBr/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s18;s11;s21;s21;s21;s4;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31BrN4O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.293 |
Area: | 721.887 |
Solvation: | -3.7542 |
Coulombic: | -45.0254 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 511.454 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.85 |
LogP (Chemaxon): | 6.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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