Chemical ID: 5885290

CCCCCN(CC(=O)Nc1cc(nn1c2ccccc2Cl)C(C)(C)C)C(=O)c3cccc4c3cccc4
Chemical ID:
5885290
Name [?]:
N-[[2-(2-chlorophenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-N-pentyl-naphthalene-1-carboxamide
SMILES [?]:
CCCCCN(CC(=O)Nc1cc(nn1c2ccccc2Cl)C(C)(C)C)C(=O)c3cccc4c3cccc4
InChi [?]:
InChI=1/C31H35ClN4O2/c1-5-6-11-19-35(30(38)24-16-12-14-22-13-7-8-15-23(22)24)21-29(37)33-28-20-27(31(2,3)4)34-36(28)26-18-10-9-17-25(26)32/h7-10,12-18,20H,5-6,11,19,21H2,1-4H3,(H,33,37)
InChi Info:
AuxInfo=1/1/N:1,24,25,26,2,3,37,36,19,18,4,31,38,32,35,30,20,17,5,12,7,33,34,29,21,16,13,11,8,27,23,22,10,14,6,15,9,28/E:(2,3,4)/rA:38nCCCCCNCCONCCCNNCCCCCCClCCCCCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;s11s14;s15;s16;d17;s18;d19;d16s20;s21;s13;s23;s23;s23;s6;d27;s27;s29;d30;s31;d32;d29s33;s34;d35;s36;s33d37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C31H35ClN4O2
All Atoms:38
Heavy Atoms:38
Chiral Atoms:0
ZAP Information [?]
Total:16.1918
Area:803.999
Solvation:-3.9082
Coulombic:-47.6171
Bond Count [?]
All:41
Single:29
Double:12
Rotors:12
Chiral:0
Rigid Segments:9
Chemical Properties
Molecular Weight:531.088
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:7.64
LogP (Chemaxon):7.32

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