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3-{[({2-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)(methyl)amino]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

ChemBase ID: 340362
Molecular Formular: C23H29N5O3
Molecular Mass: 423.50806
Monoisotopic Mass: 423.22703981
SMILES and InChIs

SMILES:
[nH]1c(n[nH]c1=O)CN(Cc1c(OCC(CN2Cc3c(CC2)cccc3)O)cccc1)C
Canonical SMILES:
OC(CN1CCc2c(C1)cccc2)COc1ccccc1CN(Cc1n[nH]c(=O)[nH]1)C
InChI:
InChI=1S/C23H29N5O3/c1-27(15-22-24-23(30)26-25-22)12-19-8-4-5-9-21(19)31-16-20(29)14-28-11-10-17-6-2-3-7-18(17)13-28/h2-9,20,29H,10-16H2,1H3,(H2,24,25,26,30)
InChIKey:
YRNHSJPOHBKAHI-UHFFFAOYSA-N

Cite this record

CBID:340362 http://www.chembase.cn/molecule-340362.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[({2-[2-hydroxy-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propoxy]phenyl}methyl)(methyl)amino]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one
IUPAC Traditional name
5-{[({2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropoxy]phenyl}methyl)(methyl)amino]methyl}-2,4-dihydro-1,2,4-triazol-3-one
Synonyms
5-{[{2-[3-(3,4-dihydro-2(1H)-isoquinolinyl)-2-hydroxypropoxy]benzyl}(methyl)amino]methyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

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)
Acid pKa 8.603192  H Acceptors
H Donor LogD (pH = 5.5) -0.92242616 
LogD (pH = 7.4) 1.1987821  Log P 1.5489217 
Molar Refractivity 119.5742 cm3 Polarizability 46.060165 Å3
Polar Surface Area 89.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.0  LOG S -2.17 
Polar Surface Area 97.48 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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