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Chemical ID: 5883940
Chemical ID:
5883940
Name [?]:
N-butyl-N-[[2-(2,4-dimethylphenyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]-2-methyl-propanamide
SMILES [?]:
CCCCN(CC(=O)Nc1cc(nn1c2ccc(cc2C)C)C(C)(C)C)C(=O)C(C)C
InChi [?]:
InChI=1/C25H38N4O2/c1-9-10-13-28(24(31)17(2)3)16-23(30)26-22-15-21(25(6,7)8)27-29(22)20-12-11-18(4)14-19(20)5/h11-12,14-15,17H,9-10,13,16H2,1-8H3,(H,26,30)
InChi Info:
AuxInfo=1/1/N:1,30,31,22,21,24,25,26,2,3,17,16,4,19,11,6,29,18,20,15,12,10,7,27,23,9,13,5,14,8,28/E:(2,3)(6,7,8)/rA:31nCCCCNCCONCCCNNCCCCCCCCCCCCCOCCC/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;d10;s11;d12;s10s13;s14;s15;d16;s17;d18;d15s19;s20;s18;s12;s23;s23;s23;s5;d27;s27;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H38N4O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.6344 |
Area: | 700.976 |
Solvation: | -3.89001 |
Coulombic: | -42.6519 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 11 |
Chiral: | 0 |
Rigid Segments: | 8 |
Chemical Properties
Molecular Weight: | 426.595 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.67 |
LogP (Chemaxon): | 5.8 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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