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[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl][(4-methanesulfonylphenyl)methyl]methylamine

ChemBase ID: 470501
Molecular Formular: C16H23N3O2S
Molecular Mass: 321.43772
Monoisotopic Mass: 321.15109799
SMILES and InChIs

SMILES:
S(=O)(=O)(c1ccc(CN(CCc2c([nH]nc2C)C)C)cc1)C
Canonical SMILES:
CN(Cc1ccc(cc1)S(=O)(=O)C)CCc1c(C)n[nH]c1C
InChI:
InChI=1S/C16H23N3O2S/c1-12-16(13(2)18-17-12)9-10-19(3)11-14-5-7-15(8-6-14)22(4,20)21/h5-8H,9-11H2,1-4H3,(H,17,18)
InChIKey:
XMMRHWCLEJFPIF-UHFFFAOYSA-N

Cite this record

CBID:470501 http://www.chembase.cn/molecule-470501.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl][(4-methanesulfonylphenyl)methyl]methylamine
IUPAC Traditional name
[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl][(4-methanesulfonylphenyl)methyl]methylamine
Synonyms
2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-methyl-N-[4-(methylsulfonyl)benzyl]ethanamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33965099 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 16.278414  H Acceptors
H Donor LogD (pH = 5.5) -0.39597324 
LogD (pH = 7.4) 1.149459  Log P 1.403201 
Molar Refractivity 91.4005 cm3 Polarizability 35.041607 Å3
Polar Surface Area 66.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.38  LOG S -1.72 
Polar Surface Area 66.06 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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