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{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[1-(1H-pyrazol-1-yl)propan-2-yl]amine

ChemBase ID: 470817
Molecular Formular: C14H21N5
Molecular Mass: 259.35004
Monoisotopic Mass: 259.1796957
SMILES and InChIs

SMILES:
c1(c(nn(c1)CC=C)C)CNC(Cn1nccc1)C
Canonical SMILES:
C=CCn1nc(c(c1)CNC(Cn1cccn1)C)C
InChI:
InChI=1S/C14H21N5/c1-4-7-19-11-14(13(3)17-19)9-15-12(2)10-18-8-5-6-16-18/h4-6,8,11-12,15H,1,7,9-10H2,2-3H3
InChIKey:
ICJLYUNBYHJMGC-UHFFFAOYSA-N

Cite this record

CBID:470817 http://www.chembase.cn/molecule-470817.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)-1H-pyrazol-4-yl]methyl}[1-(1H-pyrazol-1-yl)propan-2-yl]amine
IUPAC Traditional name
{[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[1-(pyrazol-1-yl)propan-2-yl]amine
Synonyms
N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(1H-pyrazol-1-yl)propan-2-amine

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) -1.3984584  LogD (pH = 7.4) 0.24249196 
Log P 1.4682306  Molar Refractivity 99.3748 cm3
Polarizability 29.391401 Å3 Polar Surface Area 47.67 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.27  LOG S -1.17 
Polar Surface Area 47.67 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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