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Chemical ID: 5880035
Chemical ID:
5880035
Name [?]:
2-[butyl-[2-(4-chlorophenoxy)acetyl]-amino]-N-[2-(4-chlorophenyl)-5-tert-butyl-pyrazol-3-yl]-acetamide
SMILES [?]:
CCCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)Cl)C(C)(C)C)C(=O)COc3ccc(cc3)Cl
InChi [?]:
InChI=1/C27H32Cl2N4O3/c1-5-6-15-32(26(35)18-36-22-13-9-20(29)10-14-22)17-25(34)30-24-16-23(27(2,3)4)31-33(24)21-11-7-19(28)8-12-21/h7-14,16H,5-6,15,17-18H2,1-4H3,(H,30,34)
InChi Info:
AuxInfo=1/1/N:1,23,24,25,2,3,17,19,32,34,16,20,31,35,4,11,6,28,18,33,15,30,12,10,7,26,22,21,36,9,13,5,14,8,27,29/E:(2,3,4)(7,8)(9,10)(11,12)(13,14)/rA:36nCCCCNCCONCCCNNCCCCCCClCCCCCOCOCCCCCCCl/rB:s1;s2;s3;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;s30;d31;s32;d33;d30s34;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H32Cl2N4O3 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.7822 |
Area: | 825.241 |
Solvation: | -5.84882 |
Coulombic: | -51.5328 |
Bond Count [?]
All: | 38 |
Single: | 28 |
Double: | 10 |
Rotors: | 13 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 531.474 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.11 |
LogP (Chemaxon): | 6.21 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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