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2-{[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}phenol

ChemBase ID: 340741
Molecular Formular: C21H24N4O
Molecular Mass: 348.44146
Monoisotopic Mass: 348.19501141
SMILES and InChIs

SMILES:
n12c(nnc1CCc1ccccc1)CCN(Cc1c(O)cccc1)CC2
Canonical SMILES:
Oc1ccccc1CN1CCc2n(CC1)c(nn2)CCc1ccccc1
InChI:
InChI=1S/C21H24N4O/c26-19-9-5-4-8-18(19)16-24-13-12-21-23-22-20(25(21)15-14-24)11-10-17-6-2-1-3-7-17/h1-9,26H,10-16H2
InChIKey:
WOBRPGFQIILEQA-UHFFFAOYSA-N

Cite this record

CBID:340741 http://www.chembase.cn/molecule-340741.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[3-(2-phenylethyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}phenol
IUPAC Traditional name
2-{[3-(2-phenylethyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}phenol
Synonyms
2-{[3-(2-phenylethyl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]methyl}phenol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13921823 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 8.210203  H Acceptors
H Donor LogD (pH = 5.5) -0.05225132 
LogD (pH = 7.4) 1.5875884  Log P 2.253711 
Molar Refractivity 105.0829 cm3 Polarizability 39.432632 Å3
Polar Surface Area 54.18 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.09  LOG S -4.03 
Polar Surface Area 54.18 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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