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Chemical ID: 7158996
Chemical ID:
7158996
Name [?]:
2-(4-bromo-3-methyl-pyrazol-1-yl)-N-(2-dipentylamino-1-methyl-ethyl)-propanamide
SMILES [?]:
CCCCCN(CCCCC)CC(C)NC(=O)C(C)n1cc(c(n1)C)Br
InChi [?]:
InChI=1/C20H37BrN4O/c1-6-8-10-12-24(13-11-9-7-2)14-16(3)22-20(26)18(5)25-15-19(21)17(4)23-25/h15-16,18H,6-14H2,1-5H3,(H,22,26)
InChi Info:
AuxInfo=1/1/N:1,11,14,25,19,2,10,3,9,4,8,5,7,12,21,13,23,18,22,16,26,15,24,6,20,17/E:(1,2)(6,7)(8,9)(10,11)(12,13)/rA:26cCCCCCNCCCCCCCCNCOCCNCCCNCBr/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s6;s12;s13;s13;s15;d16;s16;s18;s18;s20;d21;s22;s20d23;s23;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H37BrN4O |
All Atoms: | 63 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.962 |
Area: | 681.359 |
Solvation: | -3.07201 |
Coulombic: | -31.9768 |
Bond Count [?]
All: | 26 |
Single: | 23 |
Double: | 3 |
Rotors: | 14 |
Chiral: | 0 |
Rigid Segments: | 9 |
Chemical Properties
Molecular Weight: | 429.438 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.31 |
LogP (Chemaxon): | 4.34 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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