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(3aR,7aS)-2-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

ChemBase ID: 370573
Molecular Formular: C15H23N3
Molecular Mass: 245.36322
Monoisotopic Mass: 245.18919775
SMILES and InChIs

SMILES:
n1n(cc(c1)C)CCCN1C[C@@H]2[C@H](C1)CC=CC2
Canonical SMILES:
Cc1cnn(c1)CCCN1C[C@@H]2[C@H](C1)CC=CC2
InChI:
InChI=1S/C15H23N3/c1-13-9-16-18(10-13)8-4-7-17-11-14-5-2-3-6-15(14)12-17/h2-3,9-10,14-15H,4-8,11-12H2,1H3/t14-,15+
InChIKey:
DFVJLIRTDNAVKU-GASCZTMLSA-N

Cite this record

CBID:370573 http://www.chembase.cn/molecule-370573.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aR,7aS)-2-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole
IUPAC Traditional name
(3aR,7aS)-2-[3-(4-methylpyrazol-1-yl)propyl]-1,3,3a,4,7,7a-hexahydroisoindole
Synonyms
(3aR*,7aS*)-2-[3-(4-methyl-1H-pyrazol-1-yl)propyl]-2,3,3a,4,7,7a-hexahydro-1H-isoindole

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) -1.299047  LogD (pH = 7.4) -0.85298544 
Log P 2.1923645  Molar Refractivity 87.8877 cm3
Polarizability 28.916054 Å3 Polar Surface Area 21.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.96  LOG S -2.51 
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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