이름: methyl 5-bromo-2-{[3-tert-butyl-1-(2-methylphenyl)-1H-pyrazol-5-yl]amino}benzoate
SMILES:
COC(=O)c1cc(Br)ccc1Nc1cc(C(C)(C)C)nn1-c1ccccc1CMolecular Processing
Molecular formula
C22H24BrN3O2
Molecular weight
442.36
Exact mass
441.1052
XLogP
5.77
TPSA
56.15
H-bond donors
1
H-bond acceptors
4
Rotatable bonds
4
Heavy atoms
28
Rings
3
Aromatic rings
3
Saturated rings
0
Aliphatic rings
0
Stereo centers
0
Undefined stereo
0
Formal charge
0
Heteroatoms
6
Covalent units
1
Fraction Csp3
0.273
Molar refractivity
115.77
Supplementary Information
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