ChemDB: Chemical Search
Download
Chemical ID: 5886689
Chemical ID:
5886689
Name [?]:
3,4-dichloro-N-isopropyl-N-[[2-(4-methoxyphenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]benzamide
SMILES [?]:
CC(C)N(CC(=O)Nc1cc(nn1c2ccc(cc2)OC)C(C)(C)C)C(=O)c3ccc(c(c3)Cl)Cl
InChi [?]:
InChI=1/C26H30Cl2N4O3/c1-16(2)31(25(34)17-7-12-20(27)21(28)13-17)15-24(33)29-23-14-22(26(3,4)5)30-32(23)18-8-10-19(35-6)11-9-18/h7-14,16H,15H2,1-6H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,3,23,24,25,21,29,15,19,16,18,30,33,10,5,2,28,14,17,31,32,11,9,6,26,22,35,34,8,12,4,13,7,27,20/E:(1,2)(3,4,5)(8,9)(10,11)/rA:35nCCCNCCONCCCNNCCCCCCOCCCCCCOCCCCCCClCl/rB:s1;s2;s2;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s17;s20;s11;s22;s22;s22;s4;d26;s26;s28;d29;s30;d31;d28s32;s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C26H30Cl2N4O3 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.3834 |
Area: | 732.369 |
Solvation: | -4.92585 |
Coulombic: | -51.5246 |
Bond Count [?]
All: | 37 |
Single: | 27 |
Double: | 10 |
Rotors: | 10 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 517.447 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.87 |
LogP (Chemaxon): | 5.74 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|