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Chemical ID: 5882399
Chemical ID:
5882399
Name [?]:
N-ethyl-4-methoxy-N-[[2-(p-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide
SMILES [?]:
CCN(CC(=O)Nc1cc(nn1c2ccc(cc2)C)C(C)(C)C)C(=O)c3ccc(cc3)OC
InChi [?]:
InChI=1/C26H32N4O3/c1-7-29(25(32)19-10-14-21(33-6)15-11-19)17-24(31)27-23-16-22(26(3,4)5)28-30(23)20-12-8-18(2)9-13-20/h8-16H,7,17H2,1-6H3,(H,27,31)
InChi Info:
AuxInfo=1/1/N:1,19,21,22,23,33,2,15,17,27,31,14,18,28,30,9,4,16,26,13,29,10,8,5,24,20,7,11,3,12,6,25,32/E:(3,4,5)(8,9)(10,11)(12,13)(14,15)/rA:33nCCNCCONCCCNNCCCCCCCCCCCCOCCCCCCOC/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;s8s11;s12;s13;d14;s15;d16;d13s17;s16;s10;s20;s20;s20;s3;d24;s24;s26;d27;s28;d29;d26s30;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H32N4O3 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.483 |
Area: | 704.555 |
Solvation: | -5.13084 |
Coulombic: | -50.9553 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 448.557 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.61 |
LogP (Chemaxon): | 4.75 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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