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1-{6-hydroxy-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4-diazepan-1-yl}ethan-1-one

ChemBase ID: 322973
Molecular Formular: C15H22N4O3
Molecular Mass: 306.36018
Monoisotopic Mass: 306.16919058
SMILES and InChIs

SMILES:
C1(C(=O)N2CC(CN(C(=O)C)CC2)O)(CC1)Cn1nccc1
Canonical SMILES:
OC1CN(CCN(C1)C(=O)C)C(=O)C1(CC1)Cn1cccn1
InChI:
InChI=1S/C15H22N4O3/c1-12(20)17-7-8-18(10-13(21)9-17)14(22)15(3-4-15)11-19-6-2-5-16-19/h2,5-6,13,21H,3-4,7-11H2,1H3
InChIKey:
YFKPIVRQEYIYEK-UHFFFAOYSA-N

Cite this record

CBID:322973 http://www.chembase.cn/molecule-322973.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{6-hydroxy-4-[1-(1H-pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4-diazepan-1-yl}ethan-1-one
IUPAC Traditional name
1-{6-hydroxy-4-[1-(pyrazol-1-ylmethyl)cyclopropanecarbonyl]-1,4-diazepan-1-yl}ethanone
Synonyms
1-acetyl-4-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]carbonyl}-1,4-diazepan-6-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.478312  H Acceptors
H Donor LogD (pH = 5.5) -1.1646684 
LogD (pH = 7.4) -1.1645366  Log P -1.1645349 
Molar Refractivity 90.9181 cm3 Polarizability 30.882484 Å3
Polar Surface Area 78.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -1.42  LOG S -1.53 
Polar Surface Area 78.67 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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