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Chemical ID: 5881107
Chemical ID:
5881107
Name [?]:
N-butyl-2,2-dimethyl-N-[[2-(o-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]propanamide
SMILES [?]:
CCCCN(CC(=O)Nc1cc(nn1c2ccccc2C)C(C)(C)C)C(=O)C(C)(C)C
InChi [?]:
InChI=1/C25H38N4O2/c1-9-10-15-28(23(31)25(6,7)8)17-22(30)26-21-16-20(24(3,4)5)27-29(21)19-14-12-11-13-18(19)2/h11-14,16H,9-10,15,17H2,1-8H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,21,23,24,25,29,30,31,2,3,18,17,19,16,4,11,6,20,15,12,10,7,26,22,28,9,13,5,14,8,27/E:(3,4,5)(6,7,8)/rA:31nCCCCNCCONCCCNNCCCCCCCCCCCCOCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s20;s12;s22;s22;s22;s5;d26;s26;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H38N4O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3863 |
Area: | 687.328 |
Solvation: | -3.79694 |
Coulombic: | -43.4797 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 426.595 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.44 |
LogP (Chemaxon): | 6.0 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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