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(2,1,3-benzoxadiazol-5-ylmethyl)({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine

ChemBase ID: 341703
Molecular Formular: C24H20ClN5O2
Molecular Mass: 445.9009
Monoisotopic Mass: 445.13055259
SMILES and InChIs

SMILES:
n1c(c(cn1c1ccc(cc1)OC)CNCc1cc2c(non2)cc1)c1c(Cl)cccc1
Canonical SMILES:
COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCc1ccc2c(c1)non2
InChI:
InChI=1S/C24H20ClN5O2/c1-31-19-9-7-18(8-10-19)30-15-17(24(27-30)20-4-2-3-5-21(20)25)14-26-13-16-6-11-22-23(12-16)29-32-28-22/h2-12,15,26H,13-14H2,1H3
InChIKey:
MCCVPZNVYZKSOI-UHFFFAOYSA-N

Cite this record

CBID:341703 http://www.chembase.cn/molecule-341703.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2,1,3-benzoxadiazol-5-ylmethyl)({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl})amine
IUPAC Traditional name
(2,1,3-benzoxadiazol-5-ylmethyl)({[3-(2-chlorophenyl)-1-(4-methoxyphenyl)pyrazol-4-yl]methyl})amine
Synonyms
(2,1,3-benzoxadiazol-5-ylmethyl){[3-(2-chlorophenyl)-1-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}amine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 14055610 external link Add to cart
Data Source Data ID Price
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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) 2.2272735  LogD (pH = 7.4) 3.810065 
Log P 5.171358  Molar Refractivity 124.3893 cm3
Polarizability 50.208893 Å3 Polar Surface Area 78.0 Å2
Rotatable Bonds Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 4.86  LOG S -5.26 
Polar Surface Area 78.0 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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