Molecule
ID:529686
General Information
Molecular Formula
C₂₂H₂₀N₄O₂S
Molecular Mass
404.4848
Exact Mass
404.1306969
Charge
0
InChI
InChI=1S/C22H20N4O2S/c1-16-6-11-21(24-23-16)18-4-3-5-19(14-18)22-12-13-26(25-22)15-17-7-9-20(10-8-17)29(2,27)28/h3-14H,15H2,1-2H3
InChIKey
JPYNBWLOFCSSIS-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(nn1)c1cccc(c1)c1ccn(n1)Cc1ccc(cc1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(c1ccc(Cn2nc(cc2)c2cc(c3nnc(cc3)C)ccc2)cc1)C
Calculated Properties
JChem
Acid pKa
19.703594
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
2.9643645
LogD (pH = 7.4)
2.9659464
Log P
2.9659667
Molar Refractivity
125.4039
Polarizability
46.377094
Polar Surface Area
77.74
Rotatable Bonds
5
Lipinski's Rule of Five
true
Provided by Chembridge
H Acceptors
5
H Donor
0
Log P
2.21
LOG S
-4.03
Polar Surface Area
77.74
Rotatable Bonds
5
Data Source
Commercial Catalog
Names and Identifiers
Synonyms
3-methyl-6-(3-{1-[4-(methylsulfonyl)benzyl]-1H-pyrazol-3-yl}phenyl)pyridazine
IUPAC name
3-(3-{1-[(4-methanesulfonylphenyl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methylpyridazine
IUPAC Traditional name
3-(3-{1-[(4-methanesulfonylphenyl)methyl]pyrazol-3-yl}phenyl)-6-methylpyridazine
Registration numbers
暂无数据
点击上传数据
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
No Data Available
Click here to submit data
Bioactivity