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2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[ethyl(3-methylphenyl)amino]ethyl}acetamide

ChemBase ID: 370278
Molecular Formular: C18H27N5O
Molecular Mass: 329.43988
Monoisotopic Mass: 329.22156051
SMILES and InChIs

SMILES:
c1(c([nH]nc1C)C)C(C(=O)NCCN(c1cc(ccc1)C)CC)N
Canonical SMILES:
CCN(c1cccc(c1)C)CCNC(=O)C(c1c(C)n[nH]c1C)N
InChI:
InChI=1S/C18H27N5O/c1-5-23(15-8-6-7-12(2)11-15)10-9-20-18(24)17(19)16-13(3)21-22-14(16)4/h6-8,11,17H,5,9-10,19H2,1-4H3,(H,20,24)(H,21,22)
InChIKey:
AJHUMRGUYJLFAZ-UHFFFAOYSA-N

Cite this record

CBID:370278 http://www.chembase.cn/molecule-370278.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[ethyl(3-methylphenyl)amino]ethyl}acetamide
IUPAC Traditional name
2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[ethyl(3-methylphenyl)amino]ethyl}acetamide
Synonyms
2-amino-2-(3,5-dimethyl-1H-pyrazol-4-yl)-N-{2-[ethyl(3-methylphenyl)amino]ethyl}acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.829212  H Acceptors
H Donor LogD (pH = 5.5) -0.3840077 
LogD (pH = 7.4) 1.3256936  Log P 1.6207969 
Molar Refractivity 98.8162 cm3 Polarizability 36.938305 Å3
Polar Surface Area 87.04 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.1  LOG S -3.4 
Polar Surface Area 87.04 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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