ChemDB: Chemical Search
Download
Chemical ID: 5863825
Chemical ID:
5863825
Name [?]:
N-benzyl-1-[3-(p-tolyl)-2H-pyrazol-4-yl]-methanamine
SMILES [?]:
Cc1ccc(cc1)c2c(cn[nH]2)CNCc3ccccc3
InChi [?]:
InChI=1/C18H19N3/c1-14-7-9-16(10-8-14)18-17(13-20-21-18)12-19-11-15-5-3-2-4-6-15/h2-10,13,19H,11-12H2,1H3,(H,20,21)
InChi Info:
AuxInfo=1/1/N:1,19,18,20,17,21,3,7,4,6,15,13,10,2,16,5,9,8,14,11,12/E:(3,4)(5,6)(7,8)(9,10)/rA:21nCCCCCCCCCCNNCNCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s8s11;s9;s13;s14;s15;s16;d17;s18;d19;d16s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.79887 |
Area: | 496.642 |
Solvation: | -2.61718 |
Coulombic: | -20.5709 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 277.364 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.32 |
LogP (Chemaxon): | 3.59 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|