Geometry & MOs

Info

ID:	321287
PubChem CID:	126665671
Reduced:	OSN2C15H22 (1)
Stoich.:	ABC2D15E22 (1)
Weight, g/mol:	612.282444
ΔH_f, kcal/mol:	7.3
Dipole, Da:	2.64
IP(EA), eV:	-8.36(-0.4)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[3-(aminomethyl)phenyl]-N-[3-[[cyclopropyl(methyl)amino]-[4-(dimethylamino)naphthalen-1-yl]methyl]phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide

Drug info:

PubChemData

Smile

CC(C)(C)S(=O)/N=C(/CCC1CC1)\C2=CN=CC=C2

DOS

IR

Vibrations