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3-(3-methylbut-2-en-1-yl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylic acid

ChemBase ID: 450109
Molecular Formular: C18H27N3O3
Molecular Mass: 333.42528
Monoisotopic Mass: 333.20524174
SMILES and InChIs

SMILES:
c1(C(=O)N2CC(C(=O)O)(CC=C(C)C)CCC2)cc(n[nH]1)C(C)C
Canonical SMILES:
CC(=CCC1(CCCN(C1)C(=O)c1[nH]nc(c1)C(C)C)C(=O)O)C
InChI:
InChI=1S/C18H27N3O3/c1-12(2)6-8-18(17(23)24)7-5-9-21(11-18)16(22)15-10-14(13(3)4)19-20-15/h6,10,13H,5,7-9,11H2,1-4H3,(H,19,20)(H,23,24)
InChIKey:
JIGYDTWFUGAVIY-UHFFFAOYSA-N

Cite this record

CBID:450109 http://www.chembase.cn/molecule-450109.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-methylbut-2-en-1-yl)-1-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-3-carboxylic acid
IUPAC Traditional name
1-(5-isopropyl-2H-pyrazole-3-carbonyl)-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid
Synonyms
1-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-3-(3-methylbut-2-en-1-yl)piperidine-3-carboxylic acid

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 Donor LogD (pH = 5.5) 1.3497858 
LogD (pH = 7.4) -0.2971443  Log P 2.8704937 
Molar Refractivity 94.2181 cm3 Polarizability 35.242767 Å3
Polar Surface Area 86.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 3.9938164 
H Acceptors
H Donor Log P 2.05 
LOG S -3.38  Polar Surface Area 86.29 Å2
Rotatable Bonds H Acceptors

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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