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3-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methoxypyridazine

ChemBase ID: 470709
Molecular Formular: C20H20N6O
Molecular Mass: 360.4124
Monoisotopic Mass: 360.16985929
SMILES and InChIs

SMILES:
n1n(Cc2n(ccn2)CC)ccc1c1cc(c2nnc(cc2)OC)ccc1
Canonical SMILES:
COc1ccc(nn1)c1cccc(c1)c1ccn(n1)Cc1nccn1CC
InChI:
InChI=1S/C20H20N6O/c1-3-25-12-10-21-19(25)14-26-11-9-18(24-26)16-6-4-5-15(13-16)17-7-8-20(27-2)23-22-17/h4-13H,3,14H2,1-2H3
InChIKey:
DMXSDJBFZMJIJS-UHFFFAOYSA-N

Cite this record

CBID:470709 http://www.chembase.cn/molecule-470709.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methoxypyridazine
IUPAC Traditional name
3-(3-{1-[(1-ethylimidazol-2-yl)methyl]pyrazol-3-yl}phenyl)-6-methoxypyridazine
Synonyms
3-(3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methoxypyridazine

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) 2.1960106  LogD (pH = 7.4) 2.9205945 
Log P 2.9662547  Molar Refractivity 115.5126 cm3
Polarizability 41.573215 Å3 Polar Surface Area 70.65 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.4  LOG S -3.88 
Polar Surface Area 70.65 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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