Geometry & MOs

Info

ID:

312137

PubChem CID:

126603336

Reduced:

O2N11C40H53 (1)

Stoich.:

A2B11C40D53 (1)

Weight, g/mol:

626.344135

ΔHf, kcal/mol:

61.61

Dipole, Da:

6.83

IP(EA), eV:

 -8.73(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

1-[5-tert-butyl-2-[1-(2-ethoxyethyl)pyrazol-4-yl]pyrazol-3-yl]-3-[(1S,4R)-4-[[3-(dimethylamino)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]oxy]-1,2,3,4-tetrahydronaphthalen-1-yl]urea

Drug info:

PubChemData

Smile

C[C@H]1CCCCN1C2=NN=C3N2C=C(C=C3)O[C@@H]4CC[C@@H](C5=CC=CC=C45)NC(=O)NC6=CC(=NN6C7=CN(N=C7)CCN8CCC[C@H]8C)C(C)(C)C

DOS

IR

Vibrations