Geometry & MOs

Info

ID:	136417
PubChem CID:	52037211
Reduced:	OSN5C22H27 (1)
Stoich.:	ABC5D22E27 (1)
Weight, g/mol:	512.235831
ΔH_f, kcal/mol:	38.26
Dipole, Da:	6.45
IP(EA), eV:	-8.87(-0.73)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-[2-(3,5-dimethylpyrazol-1-yl)-6-phenylpyrimidin-4-yl]sulfanyl-N-[3-(pyrrolidin-1-ylmethyl)phenyl]propanamide

Drug info:

PubChemData

Smile

CCC1=CC(=NC(=N1)N2C(=CC(=N2)C)C)SCCC(=O)N(C)C3=CC=CC(=C3)C

DOS

IR

Vibrations