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Chemical ID: 5880781
Chemical ID:
5880781
Name [?]:
N-butyl-N-[[2-(2-chlorophenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-2-ethyl-hexanamide
SMILES [?]:
CCCCC(CC)C(=O)N(CCCC)CC(=O)Nc1cc(nn1c2ccccc2Cl)C(C)(C)C
InChi [?]:
InChI=1/C27H41ClN4O2/c1-7-10-14-20(9-3)26(34)31(17-11-8-2)19-25(33)29-24-18-23(27(4,5)6)30-32(24)22-16-13-12-15-21(22)28/h12-13,15-16,18,20H,7-11,14,17,19H2,1-6H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,14,7,32,33,34,2,13,6,3,12,27,26,4,28,25,11,20,15,5,29,24,21,19,16,8,31,30,18,22,10,23,17,9/E:(4,5,6)/rA:34cCCCCCCCCONCCCCCCONCCCNNCCCCCCClCCCC/rB:s1;s2;s3;s4;s5;s6;s5;d8;s8;s10;s11;s12;s13;s10;s15;d16;s16;s18;d19;s20;d21;s19s22;s23;s24;d25;s26;d27;d24s28;s29;s21;s31;s31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H41ClN4O2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 15.5745 |
Area: | 782.77 |
Solvation: | -3.99474 |
Coulombic: | -44.6276 |
Bond Count [?]
All: | 35 |
Single: | 28 |
Double: | 7 |
Rotors: | 15 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 489.093 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.91 |
LogP (Chemaxon): | 6.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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