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Chemical ID: 5882291
Chemical ID:
5882291
Name [?]:
2,6-dimethoxy-N-[(2-phenyl-5-tert-butyl-pyrazol-3-yl)carbamoylmethyl]-N-propyl-benzamide
SMILES [?]:
CCCN(CC(=O)Nc1cc(nn1c2ccccc2)C(C)(C)C)C(=O)c3c(cccc3OC)OC
InChi [?]:
InChI=1/C27H34N4O4/c1-7-16-30(26(33)25-20(34-5)14-11-15-21(25)35-6)18-24(32)28-23-17-22(27(2,3)4)29-31(23)19-12-9-8-10-13-19/h8-15,17H,7,16,18H2,1-6H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,21,22,23,33,35,2,17,16,18,29,15,19,30,28,3,10,5,14,31,27,11,9,6,26,24,20,8,12,4,13,7,25,32,34/E:(2,3,4)(5,6)(9,10)(12,13)(14,15)(20,21)(34,35)/rA:35nCCCNCCONCCCNNCCCCCCCCCCCOCCCCCCOCOC/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s11;s20;s20;s20;s4;d24;s24;s26;d27;s28;d29;d26s30;s31;s32;s27;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H34N4O4 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.2034 |
Area: | 726.388 |
Solvation: | -6.95627 |
Coulombic: | -57.9716 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 478.583 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 4.44 |
LogP (Chemaxon): | 4.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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