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Chemical ID: 7332480
Chemical ID:
7332480
Name [?]:
N,N'-bis(5-methyl-2-phenyl-pyrazol-3-yl)cyclohexane-1,4-dicarboxamide
SMILES [?]:
Cc1cc(n(n1)c2ccccc2)NC(=O)C3CCC(CC3)C(=O)Nc4cc(nn4c5ccccc5)C
InChi [?]:
InChI=1/C28H30N6O2/c1-19-17-25(33(31-19)23-9-5-3-6-10-23)29-27(35)21-13-15-22(16-14-21)28(36)30-26-18-20(2)32-34(26)24-11-7-4-8-12-24/h3-12,17-18,21-22H,13-16H2,1-2H3,(H,29,35)(H,30,36)
InChi Info:
AuxInfo=1/1/N:1,36,10,33,9,11,32,34,8,12,31,35,17,21,18,20,3,26,2,27,16,19,7,30,4,25,14,22,13,24,6,28,5,29,15,23/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18)(19,20)(21,22)(23,24)(25,26)(27,28)(29,30)(31,32)(33,34)(35,36)/gE:(1,2)/rA:36nCCCCNNCCCCCCNCOCCCCCCCONCCCNNCCCCCCC/rB:s1;s2;d3;s4;d2s5;s5;s7;d8;s9;d10;d7s11;s4;s13;d14;s14;s16;s17;s18;s19;s16s20;s19;d22;s22;s24;d25;s26;d27;s25s28;s29;s30;d31;s32;d33;d30s34;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H30N6O2 |
All Atoms: | 66 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.9839 |
Area: | 742.358 |
Solvation: | -4.575 |
Coulombic: | -50.8518 |
Bond Count [?]
All: | 40 |
Single: | 28 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 482.577 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 4.52 |
LogP (Chemaxon): | 4.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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