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N-[2-(azepan-1-yl)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methylbenzamide

ChemBase ID: 370030
Molecular Formular: C22H32N4O
Molecular Mass: 368.51568
Monoisotopic Mass: 368.25761166
SMILES and InChIs

SMILES:
n1(nc(cc1C)C)Cc1ccc(C(=O)N(CCN2CCCCCC2)C)cc1
Canonical SMILES:
Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N(CCN1CCCCCC1)C
InChI:
InChI=1S/C22H32N4O/c1-18-16-19(2)26(23-18)17-20-8-10-21(11-9-20)22(27)24(3)14-15-25-12-6-4-5-7-13-25/h8-11,16H,4-7,12-15,17H2,1-3H3
InChIKey:
PJMOCHNASASFGQ-UHFFFAOYSA-N

Cite this record

CBID:370030 http://www.chembase.cn/molecule-370030.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[2-(azepan-1-yl)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methylbenzamide
IUPAC Traditional name
N-[2-(azepan-1-yl)ethyl]-4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methylbenzamide
Synonyms
N-[2-(1-azepanyl)ethyl]-4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methylbenzamide

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)
H Acceptors H Donor
LogD (pH = 5.5) -0.06872547  LogD (pH = 7.4) 1.5806127 
Log P 3.0680823  Molar Refractivity 122.9491 cm3
Polarizability 42.219803 Å3 Polar Surface Area 41.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.9  LOG S -4.36 
Polar Surface Area 41.37 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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