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Chemical ID: 5882112
Chemical ID:
5882112
Name [?]:
3-bromo-N-isopropyl-N-[[2-(p-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide
SMILES [?]:
Cc1ccc(cc1)n2c(cc(n2)C(C)(C)C)NC(=O)CN(C(C)C)C(=O)c3cccc(c3)Br
InChi [?]:
InChI=1/C26H31BrN4O2/c1-17(2)30(25(33)19-8-7-9-20(27)14-19)16-24(32)28-23-15-22(26(4,5)6)29-31(23)21-12-10-18(3)11-13-21/h7-15,17H,16H2,1-6H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:23,24,1,14,15,16,29,28,30,3,7,4,6,32,10,20,22,2,27,31,5,11,9,18,25,13,33,17,12,21,8,19,26/E:(1,2)(4,5,6)(10,11)(12,13)/rA:33nCCCCCCCNCCCNCCCCNCOCNCCCCOCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;s8d11;s11;s13;s13;s13;s9;s17;d18;s18;s20;s21;s22;s22;s21;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: | 13.735 |
Area: | 697.589 |
Solvation: | -3.70478 |
Coulombic: | -44.8144 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 9 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 511.454 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.95 |
LogP (Chemaxon): | 6.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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