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Chemical ID: 5881912
Chemical ID:
5881912
Name [?]:
4-methyl-N-[1-[[2-(o-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoyl]-2-phenyl-ethyl]-benzamide
SMILES [?]:
Cc1ccc(cc1)C(=O)NC(Cc2ccccc2)C(=O)Nc3cc(nn3c4ccccc4C)C(C)(C)C
InChi [?]:
InChI=1/C31H34N4O2/c1-21-15-17-24(18-16-21)29(36)32-25(19-23-12-7-6-8-13-23)30(37)33-28-20-27(31(3,4)5)34-35(28)26-14-10-9-11-22(26)2/h6-18,20,25H,19H2,1-5H3,(H,32,36)(H,33,37)
InChi Info:
AuxInfo=1/1/N:1,33,35,36,37,16,15,17,30,29,31,14,18,28,3,7,4,6,12,23,2,32,13,5,11,27,24,22,8,19,34,10,21,25,26,9,20/E:(3,4,5)(7,8)(12,13)(15,16)(17,18)/rA:37cCCCCCCCCONCCCCCCCCCONCCCNNCCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;s13;d14;s15;d16;d13s17;s11;d19;s19;s21;d22;s23;d24;s22s25;s26;s27;d28;s29;d30;d27s31;s32;s24;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H34N4O2 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.3425 |
Area: | 755.087 |
Solvation: | -3.53466 |
Coulombic: | -51.6233 |
Bond Count [?]
All: | 40 |
Single: | 27 |
Double: | 13 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 494.627 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 6.32 |
LogP (Chemaxon): | 7.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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