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Chemical ID: 5880871
Chemical ID:
5880871
Name [?]:
2-[butyl-[2-(4-methoxyphenyl)acetyl]-amino]-N-[2-(m-tolyl)-5-tert-butyl-pyrazol-3-yl]-acetamide
SMILES [?]:
CCCCN(CC(=O)Nc1cc(nn1c2cccc(c2)C)C(C)(C)C)C(=O)Cc3ccc(cc3)OC
InChi [?]:
InChI=1/C29H38N4O3/c1-7-8-16-32(28(35)18-22-12-14-24(36-6)15-13-22)20-27(34)30-26-19-25(29(3,4)5)31-33(26)23-11-9-10-21(2)17-23/h9-15,17,19H,7-8,16,18,20H2,1-6H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,21,23,24,25,36,2,3,17,18,16,30,34,31,33,4,20,28,11,6,19,29,15,32,12,10,7,26,22,9,13,5,14,8,27,35/E:(3,4,5)(12,13)(14,15)/rA:36nCCCCNCCONCCCNNCCCCCCCCCCCCOCCCCCCCOC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s19;s12;s22;s22;s22;s5;d26;s26;s28;s29;d30;s31;d32;d29s33;s32;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H38N4O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.2538 |
Area: | 796.277 |
Solvation: | -5.65308 |
Coulombic: | -50.2602 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 490.637 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.34 |
LogP (Chemaxon): | 5.73 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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