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Chemical ID: 7158739
Chemical ID:
7158739
Name [?]:
N-(1-adamantylmethyl)-2-(4-bromo-3-methyl-pyrazol-1-yl)-propanamide
SMILES [?]:
Cc1c(cn(n1)C(C)C(=O)NCC23CC4CC(C2)CC(C4)C3)Br
InChi [?]:
InChI=1/C18H26BrN3O/c1-11-16(19)9-22(21-11)12(2)17(23)20-10-18-6-13-3-14(7-18)5-15(4-13)8-18/h9,12-15H,3-8,10H2,1-2H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,8,16,19,21,18,14,22,4,12,2,7,17,15,20,3,9,13,23,11,6,5,10/E:(3,4,5)(6,7,8)(13,14,15)/rA:23cCCCCNNCCCONCCCCCCCCCCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s7;d9;s9;s11;s12;s13;s14;s15;s16;s13s17;s17;s19;s15s20;s13s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H26BrN3O |
All Atoms: | 49 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3785 |
Area: | 522.436 |
Solvation: | -2.68239 |
Coulombic: | -26.1724 |
Bond Count [?]
All: | 26 |
Single: | 23 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 380.323 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 4.84 |
LogP (Chemaxon): | 3.13 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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