Chemical ID: 5886690

CC(C)N(CC(=O)Nc1cc(nn1c2ccc(cc2)OC)C(C)(C)C)C(=O)c3ccc(cc3)C(C)(C)C
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.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue