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Chemical ID: 5884253
Chemical ID:
5884253
Name [?]:
2-ethyl-N-(3-methoxypropyl)-N-[[2-(p-tolyl)-5-tert-butyl-pyrazol-3-yl]carbamoylmethyl]hexanamide
SMILES [?]:
CCCCC(CC)C(=O)N(CCCOC)CC(=O)Nc1cc(nn1c2ccc(cc2)C)C(C)(C)C
InChi [?]:
InChI=1/C28H44N4O3/c1-8-10-12-22(9-2)27(34)31(17-11-18-35-7)20-26(33)29-25-19-24(28(4,5)6)30-32(25)23-15-13-21(3)14-16-23/h13-16,19,22H,8-12,17-18,20H2,1-7H3,(H,29,33)
InChi Info:
AuxInfo=1/1/N:1,7,31,33,34,35,15,2,6,3,12,4,27,29,26,30,11,13,21,16,28,5,25,22,20,17,8,32,19,23,10,24,18,9,14/E:(4,5,6)(13,14)(15,16)/rA:35cCCCCCCCCONCCCOCCCONCCCNNCCCCCCCCCCC/rB:s1;s2;s3;s4;s5;s6;s5;d8;s8;s10;s11;s12;s13;s14;s10;s16;d17;s17;s19;d20;s21;d22;s20s23;s24;s25;d26;s27;d28;d25s29;s28;s22;s32;s32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H44N4O3 |
All Atoms: | 35 |
Heavy Atoms: | 35 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 14.6416 |
Area: | 806.051 |
Solvation: | -5.50967 |
Coulombic: | -50.8861 |
Bond Count [?]
All: | 36 |
Single: | 29 |
Double: | 7 |
Rotors: | 16 |
Chiral: | 0 |
Rigid Segments: | 11 |
Chemical Properties
Molecular Weight: | 484.674 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 5.54 |
LogP (Chemaxon): | 5.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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