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N-{1-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-methoxybenzamide

ChemBase ID: 420235
Molecular Formular: C22H25N5O4
Molecular Mass: 423.465
Monoisotopic Mass: 423.19065431
SMILES and InChIs

SMILES:
c1(C(=O)N2CCC(n3c(NC(=O)c4ccc(cc4)OC)ccn3)CC2)c(onc1C)C
Canonical SMILES:
COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1c(C)noc1C
InChI:
InChI=1S/C22H25N5O4/c1-14-20(15(2)31-25-14)22(29)26-12-9-17(10-13-26)27-19(8-11-23-27)24-21(28)16-4-6-18(30-3)7-5-16/h4-8,11,17H,9-10,12-13H2,1-3H3,(H,24,28)
InChIKey:
QBRHWUCVZMERIV-UHFFFAOYSA-N

Cite this record

CBID:420235 http://www.chembase.cn/molecule-420235.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{1-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-methoxybenzamide
IUPAC Traditional name
N-{2-[1-(dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]pyrazol-3-yl}-4-methoxybenzamide
Synonyms
N-(1-{1-[(3,5-dimethyl-4-isoxazolyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-4-methoxybenzamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 13.8144455  H Acceptors
H Donor LogD (pH = 5.5) 1.2278825 
LogD (pH = 7.4) 1.2279611  Log P 1.2279623 
Molar Refractivity 127.7874 cm3 Polarizability 42.75256 Å3
Polar Surface Area 102.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.78  LOG S -6.13 
Polar Surface Area 102.49 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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