ChemDB: Chemical Search
Download
Chemical ID: 5886690
Chemical ID:
5886690
Name [?]:
N-isopropyl-N-[[2-(4-methoxyphenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-4-tert-butyl-benzamide
SMILES [?]:
CC(C)N(CC(=O)Nc1cc(nn1c2ccc(cc2)OC)C(C)(C)C)C(=O)c3ccc(cc3)C(C)(C)C
InChi [?]:
InChI=1/C30H40N4O3/c1-20(2)33(28(36)21-10-12-22(13-11-21)29(3,4)5)19-27(35)31-26-18-25(30(6,7)8)32-34(26)23-14-16-24(37-9)17-15-23/h10-18,20H,19H2,1-9H3,(H,31,35)
InChi Info:
AuxInfo=1/1/N:1,3,35,36,37,23,24,25,21,29,33,30,32,15,19,16,18,10,5,2,28,31,14,17,11,9,6,26,34,22,8,12,4,13,7,27,20/E:(1,2)(3,4,5)(6,7,8)(10,11)(12,13)(14,15)(16,17)/rA:37nCCCNCCONCCCNNCCCCCCOCCCCCCOCCCCCCCCCC/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;s31;s34;s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H40N4O3 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.5923 |
Area: | 739.895 |
Solvation: | -4.90511 |
Coulombic: | -52.2568 |
Bond Count [?]
All: | 39 |
Single: | 29 |
Double: | 10 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 504.664 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 6.45 |
LogP (Chemaxon): | 6.33 |
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 |
---|