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1-{1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}-2-methylpiperidine

ChemBase ID: 460029
Molecular Formular: C20H26N4O2
Molecular Mass: 354.44604
Monoisotopic Mass: 354.20557609
SMILES and InChIs

SMILES:
c1(C(=O)N2CC(N3C(C)CCCC3)C2)cc(n[nH]1)c1cc(OC)ccc1
Canonical SMILES:
COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CC(C1)N1CCCCC1C
InChI:
InChI=1S/C20H26N4O2/c1-14-6-3-4-9-24(14)16-12-23(13-16)20(25)19-11-18(21-22-19)15-7-5-8-17(10-15)26-2/h5,7-8,10-11,14,16H,3-4,6,9,12-13H2,1-2H3,(H,21,22)
InChIKey:
JFYHUAGZERDWHH-UHFFFAOYSA-N

Cite this record

CBID:460029 http://www.chembase.cn/molecule-460029.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}-2-methylpiperidine
IUPAC Traditional name
1-{1-[5-(3-methoxyphenyl)-2H-pyrazole-3-carbonyl]azetidin-3-yl}-2-methylpiperidine
Synonyms
1-(1-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-3-azetidinyl)-2-methylpiperidine

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) 0.32299188  LogD (pH = 7.4) 2.034899 
Log P 2.3593886  Molar Refractivity 102.0032 cm3
Polarizability 40.08833 Å3 Polar Surface Area 61.46 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 9.340108 
H Acceptors H Donor
Log P 1.34  LOG S -2.93 
Polar Surface Area 61.46 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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