Chemical ID: 5882145

CCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)C)C(C)(C)C)C(=O)c3cccc(c3)Br
Chemical ID:
5882145
Name [?]:
3-bromo-N-propyl-N-[[2-(p-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide
SMILES [?]:
CCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)C)C(C)(C)C)C(=O)c3cccc(c3)Br
InChi [?]:
InChI=1/C26H31BrN4O2/c1-6-14-30(25(33)19-8-7-9-20(27)15-19)17-24(32)28-23-16-22(26(3,4)5)29-31(23)21-12-10-18(2)11-13-21/h7-13,15-16H,6,14,17H2,1-5H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,20,22,23,24,2,29,28,30,16,18,15,19,3,32,10,5,17,27,31,14,11,9,6,25,21,33,8,12,4,13,7,26/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;s17;s11;s21;s21;s21;s4;d25;s25;s27;d28;s29;d30;d27s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C26H31BrN4O2
All Atoms:33
Heavy Atoms:33
Chiral Atoms:0
ZAP Information [?]
Total:14.2702
Area:721.118
Solvation:-3.75772
Coulombic:-44.9688
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

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Descriptor Annotations

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