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Chemical ID: 7217145
Chemical ID:
7217145
Name [?]:
1-methyl-N'-(1H-pyridin-4-ylmethyl)-N-(4-pyridylmethyl)pyrazole-3,5-dicarboxamide
SMILES [?]:
Cn1c(cc(n1)C(=O)NCc2ccncc2)C(=O)NCc3cc[nH+]cc3
InChi [?]:
InChI=1/C18H18N6O2/c1-24-16(18(26)22-12-14-4-8-20-9-5-14)10-15(23-24)17(25)21-11-13-2-6-19-7-3-13/h2-10H,11-12H2,1H3,(H,21,25)(H,22,26)/p+1
InChi Info:
AuxInfo=1/1/N:1,12,16,22,26,13,15,23,25,4,10,20,11,21,5,3,7,17,14,24,9,19,6,2,8,18/E:(2,3)(4,5)(6,7)(8,9)/rA:26nCNCCCNCONCCCCNCCCONCCCCN+CC/rB:s1;s2;d3;s4;s2d5;s5;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s3;d17;s17;s19;s20;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N6O2+ |
All Atoms: | 45 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -23.5756 |
Area: | 597.597 |
Solvation: | -38.5155 |
Coulombic: | -42.0577 |
Bond Count [?]
All: | 28 |
Single: | 18 |
Double: | 10 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 351.383 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 0.25 |
LogP (Chemaxon): | -0.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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