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3,5-dimethyl-1-[1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]-1H-pyrazole

ChemBase ID: 460258
Molecular Formular: C20H23N3O2
Molecular Mass: 337.41552
Monoisotopic Mass: 337.17902699
SMILES and InChIs

SMILES:
c1(C(=O)N2CC(n3nc(cc3C)C)C2)oc2c(c1C)ccc(c2C)C
Canonical SMILES:
Cc1cc(n(n1)C1CN(C1)C(=O)c1oc2c(c1C)ccc(c2C)C)C
InChI:
InChI=1S/C20H23N3O2/c1-11-6-7-17-15(5)19(25-18(17)14(11)4)20(24)22-9-16(10-22)23-13(3)8-12(2)21-23/h6-8,16H,9-10H2,1-5H3
InChIKey:
LLELBFXSJLNICF-UHFFFAOYSA-N

Cite this record

CBID:460258 http://www.chembase.cn/molecule-460258.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5-dimethyl-1-[1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]-1H-pyrazole
IUPAC Traditional name
3,5-dimethyl-1-[1-(3,6,7-trimethyl-1-benzofuran-2-carbonyl)azetidin-3-yl]pyrazole
Synonyms
3,5-dimethyl-1-{1-[(3,6,7-trimethyl-1-benzofuran-2-yl)carbonyl]-3-azetidinyl}-1H-pyrazole

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) 3.3366861  LogD (pH = 7.4) 3.3393474 
Log P 3.3393815  Molar Refractivity 109.2068 cm3
Polarizability 37.55787 Å3 Polar Surface Area 51.27 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.48  LOG S -3.78 
Polar Surface Area 51.27 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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