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Chemical ID: 7220010
Chemical ID:
7220010
Name [?]:
3-(4-chloropyrazol-1-yl)-2-methyl-N-(1-methyl-3,4,5,6-tetrahydro-2H-pyridin-4-yl)-propanamide
SMILES [?]:
CC(Cn1cc(cn1)Cl)C(=O)NC2CC[NH+](CC2)C
InChi [?]:
InChI=1/C13H21ClN4O/c1-10(8-18-9-11(14)7-15-18)13(19)16-12-3-5-17(2)6-4-12/h7,9-10,12H,3-6,8H2,1-2H3,(H,16,19)/p+1
InChi Info:
AuxInfo=1/1/N:1,19,14,18,15,17,7,3,5,2,6,13,10,9,8,12,16,4,11/E:(3,4)(5,6)/rA:19cCCCNCCCNClCONCCCN+CCC/rB:s1;s2;s3;s4;d5;s6;s4d7;s6;s2;d10;s10;s12;s13;s14;s15;s16;s13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H22ClN4O+ |
All Atoms: | 41 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.672 |
Area: | 489.816 |
Solvation: | -32.9174 |
Coulombic: | 5.17845 |
Bond Count [?]
All: | 20 |
Single: | 17 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 285.793 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 1.16 |
LogP (Chemaxon): | 0.48 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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