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Chemical ID: 5882008
Chemical ID:
5882008
Name [?]:
4-chloro-N-isobutyl-N-[(2-phenyl-5-tert-butyl-pyrazol-3-yl)carbamoylmethyl]benzamide
SMILES [?]:
CC(C)CN(CC(=O)Nc1cc(nn1c2ccccc2)C(C)(C)C)C(=O)c3ccc(cc3)Cl
InChi [?]:
InChI=1/C26H31ClN4O2/c1-18(2)16-30(25(33)19-11-13-20(27)14-12-19)17-24(32)28-23-15-22(26(3,4)5)29-31(23)21-9-7-6-8-10-21/h6-15,18H,16-17H2,1-5H3,(H,28,32)
InChi Info:
AuxInfo=1/1/N:1,3,22,23,24,18,17,19,16,20,28,32,29,31,11,4,6,2,27,30,15,12,10,7,25,21,33,9,13,5,14,8,26/E:(1,2)(3,4,5)(7,8)(9,10)(11,12)(13,14)/rA:33nCCCCNCCONCCCNNCCCCCCCCCCCOCCCCCCCl/rB:s1;s2;s2;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s12;s21;s21;s21;s5;d25;s25;s27;d28;s29;d30;d27s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H31ClN4O2 |
All Atoms: | 33 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 14.1223 |
Area: | 717.631 |
Solvation: | -3.8185 |
Coulombic: | -45.7838 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 467.003 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.53 |
LogP (Chemaxon): | 5.93 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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