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Chemical ID: 5884663
Chemical ID:
5884663
Name [?]:
2-(benzyl-(benzylcarbamoyl)amino)-N-[2-(2,4-dimethylphenyl)-5-tert-butyl-pyrazol-3-yl]-acetamide
SMILES [?]:
Cc1ccc(c(c1)C)n2c(cc(n2)C(C)(C)C)NC(=O)CN(Cc3ccccc3)C(=O)NCc4ccccc4
InChi [?]:
InChI=1/C32H37N5O2/c1-23-16-17-27(24(2)18-23)37-29(19-28(35-37)32(3,4)5)34-30(38)22-36(21-26-14-10-7-11-15-26)31(39)33-20-25-12-8-6-9-13-25/h6-19H,20-22H2,1-5H3,(H,33,39)(H,34,38)
InChi Info:
AuxInfo=1/1/N:1,8,15,16,17,37,27,36,38,26,28,35,39,25,29,3,4,7,11,33,23,21,2,6,34,24,5,12,10,19,30,14,32,18,13,22,9,20,31/E:(3,4,5)(8,9)(10,11)(12,13)(14,15)/rA:39nCCCCCCCCNCCCNCCCCNCOCNCCCCCCCCONCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s11;s9d12;s12;s14;s14;s14;s10;s18;d19;s19;s21;s22;s23;s24;d25;s26;d27;d24s28;s22;d30;s30;s32;s33;s34;d35;s36;d37;d34s38;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C32H37N5O2 |
All Atoms: | 39 |
Heavy Atoms: | 39 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 16.1117 |
Area: | 811.771 |
Solvation: | -4.18254 |
Coulombic: | -59.8844 |
Bond Count [?]
All: | 42 |
Single: | 29 |
Double: | 13 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 523.669 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.84 |
LogP (Chemaxon): | 6.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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