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Chemical ID: 5883491
Chemical ID:
5883491
Name [?]:
2-(benzylcarbamoyl-isopentyl-amino)-N-[2-(4-methoxyphenyl)-5-tert-butyl-pyrazol-3-yl]-acetamide
SMILES [?]:
CC(C)CCN(CC(=O)Nc1cc(nn1c2ccc(cc2)OC)C(C)(C)C)C(=O)NCc3ccccc3
InChi [?]:
InChI=1/C29H39N5O3/c1-21(2)16-17-33(28(36)30-19-22-10-8-7-9-11-22)20-27(35)31-26-18-25(29(3,4)5)32-34(26)23-12-14-24(37-6)15-13-23/h7-15,18,21H,16-17,19-20H2,1-6H3,(H,30,36)(H,31,35)
InChi Info:
AuxInfo=1/1/N:1,3,25,26,27,23,35,34,36,33,37,17,21,18,20,4,5,12,31,7,2,32,16,19,13,11,8,28,24,30,10,14,6,15,9,29,22/E:(1,2)(3,4,5)(8,9)(10,11)(12,13)(14,15)/rA:37nCCCCCNCCONCCCNNCCCCCCOCCCCCCONCCCCCCC/rB:s1;s2;s2;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s19;s22;s13;s24;s24;s24;s6;d28;s28;s30;s31;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H39N5O3 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.3589 |
Area: | 821.23 |
Solvation: | -5.17184 |
Coulombic: | -65.6463 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 505.652 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 5.24 |
LogP (Chemaxon): | 5.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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