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1-(1H-indazol-5-yl)-4-[2-(oxan-2-ylmethoxy)acetyl]piperazin-2-one

ChemBase ID: 340558
Molecular Formular: C19H24N4O4
Molecular Mass: 372.41826
Monoisotopic Mass: 372.17975527
SMILES and InChIs

SMILES:
N1(C(=O)CN(C(=O)COCC2OCCCC2)CC1)c1cc2c([nH]nc2)cc1
Canonical SMILES:
O=C(N1CCN(C(=O)C1)c1ccc2c(c1)cn[nH]2)COCC1CCCCO1
InChI:
InChI=1S/C19H24N4O4/c24-18-11-22(19(25)13-26-12-16-3-1-2-8-27-16)6-7-23(18)15-4-5-17-14(9-15)10-20-21-17/h4-5,9-10,16H,1-3,6-8,11-13H2,(H,20,21)
InChIKey:
WIKIPILWSMKXEH-UHFFFAOYSA-N

Cite this record

CBID:340558 http://www.chembase.cn/molecule-340558.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1H-indazol-5-yl)-4-[2-(oxan-2-ylmethoxy)acetyl]piperazin-2-one
IUPAC Traditional name
1-(1H-indazol-5-yl)-4-[2-(oxan-2-ylmethoxy)acetyl]piperazin-2-one
Synonyms
1-(1H-indazol-5-yl)-4-[(tetrahydro-2H-pyran-2-ylmethoxy)acetyl]-2-piperazinone

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 12.158712  H Acceptors
H Donor LogD (pH = 5.5) 0.033966366 
LogD (pH = 7.4) 0.0339805  Log P 0.03398816 
Molar Refractivity 99.0923 cm3 Polarizability 39.086823 Å3
Polar Surface Area 87.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.81  LOG S -2.61 
Polar Surface Area 87.76 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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