Chemical ID: 5881837

CC(C)N(CC(=O)Nc1cc(nn1c2ccc(c(c2)Cl)Cl)C(C)(C)C)C(=O)c3ccc4ccccc4c3
Chemical ID:
5881837
Name [?]:
N-[[2-(3,4-dichlorophenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-N-isopropyl-naphthalene-2-carboxamide
SMILES [?]:
CC(C)N(CC(=O)Nc1cc(nn1c2ccc(c(c2)Cl)Cl)C(C)(C)C)C(=O)c3ccc4ccccc4c3
InChi [?]:
InChI=1/C29H30Cl2N4O2/c1-18(2)34(28(37)21-11-10-19-8-6-7-9-20(19)14-21)17-27(36)32-26-16-25(29(3,4)5)33-35(26)22-12-13-23(30)24(31)15-22/h6-16,18H,17H2,1-5H3,(H,32,36)
InChi Info:
AuxInfo=1/1/N:1,3,23,24,25,33,34,32,35,30,29,15,16,37,19,10,5,2,31,36,28,14,17,18,11,9,6,26,22,21,20,8,12,4,13,7,27/E:(1,2)(3,4,5)/rA:37nCCCNCCONCCCNNCCCCCCClClCCCCCOCCCCCCCCCC/rB:s1;s2;s2;s4;s5;d6;s6;s8;d9;s10;d11;s9s12;s13;s14;d15;s16;d17;d14s18;s18;s17;s11;s22;s22;s22;s4;d26;s26;s28;d29;s30;s31;d32;s33;d34;d31s35;d28s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C29H30Cl2N4O2
All Atoms:37
Heavy Atoms:37
Chiral Atoms:0
ZAP Information [?]
Total:14.9228
Area:753.407
Solvation:-3.91232
Coulombic:-45.9646
Bond Count [?]
All:40
Single:28
Double:12
Rotors:9
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:537.48
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:7.22
LogP (Chemaxon):6.99

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