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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
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ChemBase ID:
340362
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Molecular Formular:
C23H29N5O3
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Molecular Mass:
423.50806
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Monoisotopic Mass:
423.22703981
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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
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Cite this record
CBID:340362 http://www.chembase.cn/molecule-340362.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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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
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IUPAC Traditional name
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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
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Synonyms
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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
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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8.603192
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H Acceptors
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6
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H Donor
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3
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LogD (pH = 5.5)
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-0.92242616
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LogD (pH = 7.4)
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1.1987821
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Log P
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1.5489217
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Molar Refractivity
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119.5742 cm3
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Polarizability
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46.060165 Å3
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Polar Surface Area
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89.43 Å2
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Rotatable Bonds
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9
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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3
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Log P
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2.0
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LOG S
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-2.17
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Polar Surface Area
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97.48 Å2
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Rotatable Bonds
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9
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent