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Chemical ID: 7220732
Chemical ID:
7220732
Name [?]:
N-(2-adamantyl)-3-(4-bromo-3-methyl-pyrazol-1-yl)-propanamide
SMILES [?]:
Cc1c(cn(n1)CCC(=O)NC2C3CC4CC(C3)CC2C4)Br
InChi [?]:
InChI=1/C17H24BrN3O/c1-10-15(18)9-21(20-10)3-2-16(22)19-17-13-5-11-4-12(7-13)8-14(17)6-11/h9,11-14,17H,2-8H2,1H3,(H,19,22)
InChi Info:
AuxInfo=1/1/N:1,8,7,16,14,21,18,19,4,2,15,17,13,20,3,9,12,22,11,6,5,10/E:(5,6,7,8)(11,12)(13,14)/rA:22nCCCCNNCCCONCCCCCCCCCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s11;s12;s13;s14;s15;s16;s13s17;s17;s12s19;s15s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H24BrN3O |
All Atoms: | 46 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6126 |
Area: | 510.796 |
Solvation: | -2.15731 |
Coulombic: | -24.9325 |
Bond Count [?]
All: | 25 |
Single: | 22 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 366.296 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.54 |
LogP (Chemaxon): | 2.43 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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