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N-{[4-(but-3-yn-1-yloxy)phenyl]methyl}-N-(oxolan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide

ChemBase ID: 323064
Molecular Formular: C26H27N3O3
Molecular Mass: 429.51088
Monoisotopic Mass: 429.20524174
SMILES and InChIs

SMILES:
N(C(=O)c1ccc(n2nccc2)cc1)(Cc1ccc(cc1)OCCC#C)CC1OCCC1
Canonical SMILES:
C#CCCOc1ccc(cc1)CN(C(=O)c1ccc(cc1)n1cccn1)CC1CCCO1
InChI:
InChI=1S/C26H27N3O3/c1-2-3-17-31-24-13-7-21(8-14-24)19-28(20-25-6-4-18-32-25)26(30)22-9-11-23(12-10-22)29-16-5-15-27-29/h1,5,7-16,25H,3-4,6,17-20H2
InChIKey:
DWLKLKXKGQKKCO-UHFFFAOYSA-N

Cite this record

CBID:323064 http://www.chembase.cn/molecule-323064.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[4-(but-3-yn-1-yloxy)phenyl]methyl}-N-(oxolan-2-ylmethyl)-4-(1H-pyrazol-1-yl)benzamide
IUPAC Traditional name
N-{[4-(but-3-yn-1-yloxy)phenyl]methyl}-N-(oxolan-2-ylmethyl)-4-(pyrazol-1-yl)benzamide
Synonyms
N-[4-(3-butyn-1-yloxy)benzyl]-4-(1H-pyrazol-1-yl)-N-(tetrahydro-2-furanylmethyl)benzamide

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)
H Acceptors H Donor
LogD (pH = 5.5) 3.8591347  LogD (pH = 7.4) 3.8591912 
Log P 3.859192  Molar Refractivity 124.9572 cm3
Polarizability 47.787018 Å3 Polar Surface Area 56.59 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.55  LOG S -6.29 
Polar Surface Area 56.59 Å2 Rotatable Bonds 10 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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