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Chemical ID: 5883152
Chemical ID:
5883152
Name [?]:
2-(butyl-(1-naphthylcarbamoyl)amino)-N-[2-(p-tolyl)-5-tert-butyl-pyrazol-3-yl]-acetamide
SMILES [?]:
CCCCN(CC(=O)Nc1cc(nn1c2ccc(cc2)C)C(C)(C)C)C(=O)Nc3cccc4c3cccc4
InChi [?]:
InChI=1/C31H37N5O2/c1-6-7-19-35(30(38)32-26-14-10-12-23-11-8-9-13-25(23)26)21-29(37)33-28-20-27(31(3,4)5)34-36(28)24-17-15-22(2)16-18-24/h8-18,20H,6-7,19,21H2,1-5H3,(H,32,38)(H,33,37)
InChi Info:
AuxInfo=1/1/N:1,21,23,24,25,2,3,37,36,31,38,32,35,30,17,19,16,20,4,11,6,18,33,15,34,29,12,10,7,26,22,28,9,13,5,14,8,27/E:(3,4,5)(15,16)(17,18)/rA:38nCCCCNCCONCCCNNCCCCCCCCCCCCONCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s18;s12;s22;s22;s22;s5;d26;s26;s28;s29;d30;s31;d32;d29s33;s34;d35;s36;s33d37;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C31H37N5O2 |
All Atoms: | 38 |
Heavy Atoms: | 38 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 16.0952 |
Area: | 808.808 |
Solvation: | -4.12499 |
Coulombic: | -58.824 |
Bond Count [?]
All: | 41 |
Single: | 29 |
Double: | 12 |
Rotors: | 12 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 511.658 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 6.37 |
LogP (Chemaxon): | 7.28 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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