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Chemical ID: 5882139
Chemical ID:
5882139
Name [?]:
3,4-dichloro-N-propyl-N-[[2-(p-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide
SMILES [?]:
CCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)C)C(C)(C)C)C(=O)c3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C26H30Cl2N4O2/c1-6-13-31(25(34)18-9-12-20(27)21(28)14-18)16-24(33)29-23-15-22(26(3,4)5)30-32(23)19-10-7-17(2)8-11-19/h7-12,14-15H,6,13,16H2,1-5H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,20,22,23,24,2,16,18,28,15,19,29,3,32,10,5,17,27,14,30,31,11,9,6,25,21,34,33,8,12,4,13,7,26/E:(3,4,5)(7,8)(10,11)/rA:34nCCCNCCONCCCNNCCCCCCCCCCCCOCCCCCCClCl/rB:s1;s2;s3;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s17;s11;s21;s21;s21;s4;d25;s25;s27;d28;s29;d30;d27s31;s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30Cl2N4O2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.8794 |
Area: | 753.508 |
Solvation: | -3.95829 |
Coulombic: | -44.9988 |
Bond Count [?]
All: | 36 |
Single: | 26 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 501.448 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.29 |
LogP (Chemaxon): | 6.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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