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1-{1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}-2-methylpiperidine
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ChemBase ID:
460029
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Molecular Formular:
C20H26N4O2
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Molecular Mass:
354.44604
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Monoisotopic Mass:
354.20557609
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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
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Cite this record
CBID:460029 http://www.chembase.cn/molecule-460029.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{1-[3-(3-methoxyphenyl)-1H-pyrazole-5-carbonyl]azetidin-3-yl}-2-methylpiperidine
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IUPAC Traditional name
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1-{1-[5-(3-methoxyphenyl)-2H-pyrazole-3-carbonyl]azetidin-3-yl}-2-methylpiperidine
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Synonyms
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1-(1-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-3-azetidinyl)-2-methylpiperidine
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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0.32299188
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LogD (pH = 7.4)
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2.034899
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Log P
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2.3593886
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Molar Refractivity
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102.0032 cm3
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Polarizability
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40.08833 Å3
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Polar Surface Area
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61.46 Å2
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Rotatable Bonds
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4
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Lipinski's Rule of Five
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true
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Acid pKa
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9.340108
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H Acceptors
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4
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H Donor
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1
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Log P
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1.34
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LOG S
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-2.93
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Polar Surface Area
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61.46 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent