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Chemical ID: 5883751
Chemical ID:
5883751
Name [?]:
2-[(3-chlorophenyl)carbamoyl-isobutyl-amino]-N-[2-(4-chlorophenyl)-5-tert-butyl-pyrazol-3-yl]-acetamide
SMILES [?]:
CC(C)CN(CC(=O)Nc1cc(nn1c2ccc(cc2)Cl)C(C)(C)C)C(=O)Nc3cccc(c3)Cl
InChi [?]:
InChI=1/C26H31Cl2N5O2/c1-17(2)15-32(25(35)29-20-8-6-7-19(28)13-20)16-24(34)30-23-14-22(26(3,4)5)31-33(23)21-11-9-18(27)10-12-21/h6-14,17H,15-16H2,1-5H3,(H,29,35)(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,3,23,24,25,31,32,30,17,19,16,20,34,11,4,6,2,18,33,29,15,12,10,7,26,22,21,35,28,9,13,5,14,8,27/E:(1,2)(3,4,5)(9,10)(11,12)/rA:35nCCCCNCCONCCCNNCCCCCCClCCCCCONCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s12;s22;s22;s22;s5;d26;s26;s28;s29;d30;s31;d32;d29s33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31Cl2N5O2 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.8236 |
Area: | 787.897 |
Solvation: | -3.87379 |
Coulombic: | -58.1547 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 516.462 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 5.64 |
LogP (Chemaxon): | 6.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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