ChemDB: Chemical Search
Download
Chemical ID: 5882041
Chemical ID:
5882041
Name [?]:
N-butyl-N-[(2-phenyl-5-tert-butyl-pyrazol-3-yl)carbamoylmethyl]naphthalene-1-carboxamide
SMILES [?]:
CCCCN(CC(=O)Nc1cc(nn1c2ccccc2)C(C)(C)C)C(=O)c3cccc4c3cccc4
InChi [?]:
InChI=1/C30H34N4O2/c1-5-6-19-33(29(36)25-18-12-14-22-13-10-11-17-24(22)25)21-28(35)31-27-20-26(30(2,3)4)32-34(27)23-15-8-7-9-16-23/h7-18,20H,5-6,19,21H2,1-4H3,(H,31,35)
InChi Info:
AuxInfo=1/1/N:1,22,23,24,2,3,18,17,19,35,34,29,36,30,16,20,33,28,4,11,6,31,15,32,27,12,10,7,25,21,9,13,5,14,8,26/E:(2,3,4)(8,9)(15,16)/rA:36nCCCCNCCONCCCNNCCCCCCCCCCCOCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s12;s21;s21;s21;s5;d25;s25;s27;d28;s29;d30;d27s31;s32;d33;s34;s31d35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C30H34N4O2 |
All Atoms: | 36 |
Heavy Atoms: | 36 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 15.0495 |
Area: | 752.956 |
Solvation: | -3.77435 |
Coulombic: | -47.1182 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 482.617 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 6.45 |
LogP (Chemaxon): | 6.41 |
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 |
---|