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{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}(2,3-dihydro-1-benzofuran-2-ylmethyl)methylamine

ChemBase ID: 321373
Molecular Formular: C20H19F2N3O
Molecular Mass: 355.3811664
Monoisotopic Mass: 355.14961868
SMILES and InChIs

SMILES:
c1(c(c2c(cc(cc2)F)F)n[nH]c1)CN(CC1Oc2c(C1)cccc2)C
Canonical SMILES:
CN(Cc1c[nH]nc1c1ccc(cc1F)F)CC1Cc2c(O1)cccc2
InChI:
InChI=1S/C20H19F2N3O/c1-25(12-16-8-13-4-2-3-5-19(13)26-16)11-14-10-23-24-20(14)17-7-6-15(21)9-18(17)22/h2-7,9-10,16H,8,11-12H2,1H3,(H,23,24)
InChIKey:
NSTOIXHGAYYERI-UHFFFAOYSA-N

Cite this record

CBID:321373 http://www.chembase.cn/molecule-321373.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}(2,3-dihydro-1-benzofuran-2-ylmethyl)methylamine
IUPAC Traditional name
{[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]methyl}(2,3-dihydro-1-benzofuran-2-ylmethyl)methylamine
Synonyms
1-[3-(2,4-difluorophenyl)-1H-pyrazol-4-yl]-N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N-methylmethanamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11140616 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)
Acid pKa 14.180493  H Acceptors
H Donor LogD (pH = 5.5) 1.31213 
LogD (pH = 7.4) 3.038585  Log P 4.281011 
Molar Refractivity 97.0171 cm3 Polarizability 37.585823 Å3
Polar Surface Area 41.15 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.31  LOG S -4.12 
Polar Surface Area 41.15 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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