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4-{1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-yl}benzoic acid

ChemBase ID: 323453
Molecular Formular: C18H21N3O3
Molecular Mass: 327.37764
Monoisotopic Mass: 327.15829155
SMILES and InChIs

SMILES:
N1(C(=O)CCCc2c[nH]nc2)CC(c2ccc(C(=O)O)cc2)CC1
Canonical SMILES:
O=C(N1CCC(C1)c1ccc(cc1)C(=O)O)CCCc1c[nH]nc1
InChI:
InChI=1S/C18H21N3O3/c22-17(3-1-2-13-10-19-20-11-13)21-9-8-16(12-21)14-4-6-15(7-5-14)18(23)24/h4-7,10-11,16H,1-3,8-9,12H2,(H,19,20)(H,23,24)
InChIKey:
LJNWHDQQHUUVCI-UHFFFAOYSA-N

Cite this record

CBID:323453 http://www.chembase.cn/molecule-323453.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-yl}benzoic acid
IUPAC Traditional name
4-{1-[4-(1H-pyrazol-4-yl)butanoyl]pyrrolidin-3-yl}benzoic acid
Synonyms
4-{1-[4-(1H-pyrazol-4-yl)butanoyl]-3-pyrrolidinyl}benzoic acid

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 4.071137  H Acceptors
H Donor LogD (pH = 5.5) 0.5617393 
LogD (pH = 7.4) -1.1123353  Log P 2.0068822 
Molar Refractivity 91.2344 cm3 Polarizability 34.280624 Å3
Polar Surface Area 86.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.16  LOG S -3.43 
Polar Surface Area 86.29 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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