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Chemical ID: 5882648
Chemical ID:
5882648
Name [?]:
N-[[2-(4-methoxyphenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-N-pentyl-butanamide
SMILES [?]:
CCCCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)OC)C(C)(C)C)C(=O)CCC
InChi [?]:
InChI=1/C25H38N4O3/c1-7-9-10-16-28(24(31)11-8-2)18-23(30)26-22-17-21(25(3,4)5)27-29(22)19-12-14-20(32-6)15-13-19/h12-15,17H,7-11,16,18H2,1-6H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,32,25,26,27,23,2,31,3,4,30,17,21,18,20,5,12,7,16,19,13,11,8,28,24,10,14,6,15,9,29,22/E:(3,4,5)(12,13)(14,15)/rA:32nCCCCCNCCONCCCNNCCCCCCOCCCCCCOCCC/rB:s1;s2;s3;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;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H38N4O3 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.6082 |
Area: | 744.715 |
Solvation: | -5.00965 |
Coulombic: | -49.636 |
Bond Count [?]
All: | 33 |
Single: | 26 |
Double: | 7 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 442.594 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.77 |
LogP (Chemaxon): | 4.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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