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1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane

ChemBase ID: 420226
Molecular Formular: C20H28N4O
Molecular Mass: 340.46252
Monoisotopic Mass: 340.22631154
SMILES and InChIs

SMILES:
c1(n(nc(c1)C)C)C(=O)N1CCN(CCC1)CCCc1ccccc1
Canonical SMILES:
Cc1cc(n(n1)C)C(=O)N1CCCN(CC1)CCCc1ccccc1
InChI:
InChI=1S/C20H28N4O/c1-17-16-19(22(2)21-17)20(25)24-13-7-12-23(14-15-24)11-6-10-18-8-4-3-5-9-18/h3-5,8-9,16H,6-7,10-15H2,1-2H3
InChIKey:
LTCBDJRMIHUSBY-UHFFFAOYSA-N

Cite this record

CBID:420226 http://www.chembase.cn/molecule-420226.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1,3-dimethyl-1H-pyrazole-5-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
IUPAC Traditional name
1-(2,5-dimethylpyrazole-3-carbonyl)-4-(3-phenylpropyl)-1,4-diazepane
Synonyms
1-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-4-(3-phenylpropyl)-1,4-diazepane

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) -0.64474833  LogD (pH = 7.4) 1.1238216 
Log P 2.1152518  Molar Refractivity 113.1863 cm3
Polarizability 38.5479 Å3 Polar Surface Area 41.37 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.44  LOG S -2.91 
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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