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4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1-phenyl-1H-1,2,3-triazole

ChemBase ID: 370968
Molecular Formular: C17H20N6
Molecular Mass: 308.3809
Monoisotopic Mass: 308.17494467
SMILES and InChIs

SMILES:
n1(C2CN(C2)Cc2nnn(c2)c2ccccc2)nc(cc1C)C
Canonical SMILES:
Cc1nn(c(c1)C)C1CN(C1)Cc1nnn(c1)c1ccccc1
InChI:
InChI=1S/C17H20N6/c1-13-8-14(2)23(19-13)17-11-21(12-17)9-15-10-22(20-18-15)16-6-4-3-5-7-16/h3-8,10,17H,9,11-12H2,1-2H3
InChIKey:
KZWZJILGGDITQX-UHFFFAOYSA-N

Cite this record

CBID:370968 http://www.chembase.cn/molecule-370968.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-1-phenyl-1H-1,2,3-triazole
IUPAC Traditional name
4-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}-1-phenyl-1,2,3-triazole
Synonyms
4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]methyl}-1-phenyl-1H-1,2,3-triazole

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) 1.9675163  LogD (pH = 7.4) 2.1469736 
Log P 2.1498117  Molar Refractivity 101.232 cm3
Polarizability 34.535076 Å3 Polar Surface Area 51.77 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.03  LOG S -2.17 
Polar Surface Area 51.77 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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