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Chemical ID: 5882429
Chemical ID:
5882429
Name [?]:
N-ethyl-4-hexyl-N-[[2-(p-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide
SMILES [?]:
CCCCCCc1ccc(cc1)C(=O)N(CC)CC(=O)Nc2cc(nn2c3ccc(cc3)C)C(C)(C)C
InChi [?]:
InChI=1/C31H42N4O2/c1-7-9-10-11-12-24-15-17-25(18-16-24)30(37)34(8-2)22-29(36)32-28-21-27(31(4,5)6)33-35(28)26-19-13-23(3)14-20-26/h13-21H,7-12,22H2,1-6H3,(H,32,36)
InChi Info:
AuxInfo=1/1/N:1,17,33,35,36,37,2,16,3,4,5,6,29,31,8,12,9,11,28,32,23,18,30,7,10,27,24,22,19,13,34,21,25,15,26,20,14/E:(4,5,6)(13,14)(15,16)(17,18)(19,20)/rA:37nCCCCCCCCCCCCCONCCCCONCCCNNCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s16;s15;s18;d19;s19;s21;d22;s23;d24;s22s25;s26;s27;d28;s29;d30;d27s31;s30;s24;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H42N4O2 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 16.7612 |
Area: | 822.362 |
Solvation: | -3.79782 |
Coulombic: | -46.3345 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 502.691 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 7.87 |
LogP (Chemaxon): | 7.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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