Geometry & MOs

Info

ID:	378919
PubChem CID:	134228435
Reduced:	O2N7C25H25 (1)
Stoich.:	A2B7C25D25 (1)
Weight, g/mol:	459.238273
ΔH_f, kcal/mol:	152.85
Dipole, Da:	2.72
IP(EA), eV:	-7.3(-1.53)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

5-amino-3-(1-benzylpyrazol-4-yl)-1-(1-but-2-ynoylazocan-5-yl)pyrazole-4-carboxamide

Drug info:

PubChemData

Smile

CC#CC(=O)N1CC2C3[C@]2(C1)C[C@H]3N4C(=C(C(=N4)C5=CN(N=C5)CC6=CC=CC=C6)C(=O)N)N

DOS

IR

Vibrations