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3-methyl-1-(prop-2-en-1-yl)-4-[(3-propylpyrrolidin-1-yl)methyl]-1H-pyrazole

ChemBase ID: 450189
Molecular Formular: C15H25N3
Molecular Mass: 247.3791
Monoisotopic Mass: 247.20484782
SMILES and InChIs

SMILES:
c1(c(nn(c1)CC=C)C)CN1CC(CC1)CCC
Canonical SMILES:
CCCC1CCN(C1)Cc1cn(nc1C)CC=C
InChI:
InChI=1S/C15H25N3/c1-4-6-14-7-9-17(10-14)11-15-12-18(8-5-2)16-13(15)3/h5,12,14H,2,4,6-11H2,1,3H3
InChIKey:
NIXZTRXOZVVTAR-UHFFFAOYSA-N

Cite this record

CBID:450189 http://www.chembase.cn/molecule-450189.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-1-(prop-2-en-1-yl)-4-[(3-propylpyrrolidin-1-yl)methyl]-1H-pyrazole
IUPAC Traditional name
3-methyl-1-(prop-2-en-1-yl)-4-[(3-propylpyrrolidin-1-yl)methyl]pyrazole
Synonyms
1-allyl-3-methyl-4-[(3-propylpyrrolidin-1-yl)methyl]-1H-pyrazole

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) -0.4204972  LogD (pH = 7.4) 1.0743479 
Log P 2.8650303  Molar Refractivity 88.4729 cm3
Polarizability 29.727179 Å3 Polar Surface Area 21.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.29  LOG S -2.81 
Polar Surface Area 21.06 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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