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

ChemBase ID: 470684
Molecular Formular: C23H24ClN5O
Molecular Mass: 421.92256
Monoisotopic Mass: 421.16693809
SMILES and InChIs

SMILES:
n1c(c(cn1c1ccc(cc1)OC)CNCc1nn(c(c1)C)C)c1c(Cl)cccc1
Canonical SMILES:
COc1ccc(cc1)n1cc(c(n1)c1ccccc1Cl)CNCc1cc(n(n1)C)C
InChI:
InChI=1S/C23H24ClN5O/c1-16-12-18(26-28(16)2)14-25-13-17-15-29(19-8-10-20(30-3)11-9-19)27-23(17)21-6-4-5-7-22(21)24/h4-12,15,25H,13-14H2,1-3H3
InChIKey:
SXCQVRSYANUTHW-UHFFFAOYSA-N

Cite this record

CBID:470684 http://www.chembase.cn/molecule-470684.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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) 2.4183939  LogD (pH = 7.4) 4.0920596 
Log P 4.5302286  Molar Refractivity 131.8434 cm3
Polarizability 47.894863 Å3 Polar Surface Area 56.9 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.62  LOG S -6.25 
Polar Surface Area 56.9 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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