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Chemical ID: 5884946
Chemical ID:
5884946
Name [?]:
2-methoxy-N-[[2-(m-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-N-pentyl-benzamide
SMILES [?]:
CCCCCN(CC(=O)Nc1cc(nn1c2cccc(c2)C)C(C)(C)C)C(=O)c3ccccc3OC
InChi [?]:
InChI=1/C29H38N4O3/c1-7-8-11-17-32(28(35)23-15-9-10-16-24(23)36-6)20-27(34)30-26-19-25(29(3,4)5)31-33(26)22-14-12-13-21(2)18-22/h9-10,12-16,18-19H,7-8,11,17,20H2,1-6H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,22,24,25,26,36,2,3,31,32,4,18,19,17,30,33,5,21,12,7,20,16,29,34,13,11,8,27,23,10,14,6,15,9,28,35/E:(3,4,5)/rA:36nCCCCCNCCONCCCNNCCCCCCCCCCCCOCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s20;s13;s23;s23;s23;s6;d27;s27;s29;d30;s31;d32;d29s33;s34;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N4O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4147 |
Area: | 782.662 |
Solvation: | -6.15186 |
Coulombic: | -51.245 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 10 |
Chemical Properties
Molecular Weight: | 490.637 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.1 |
LogP (Chemaxon): | 6.02 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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