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1-{2-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
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ChemBase ID:
470437
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Molecular Formular:
C16H17N5O2
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Molecular Mass:
311.33848
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Monoisotopic Mass:
311.13822481
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SMILES and InChIs
SMILES:
[nH]1c(=O)n(ccc1=O)CCc1n(ncn1)CCc1ccccc1
Canonical SMILES:
O=c1ccn(c(=O)[nH]1)CCc1ncnn1CCc1ccccc1
InChI:
InChI=1S/C16H17N5O2/c22-15-8-10-20(16(23)19-15)9-7-14-17-12-18-21(14)11-6-13-4-2-1-3-5-13/h1-5,8,10,12H,6-7,9,11H2,(H,19,22,23)
InChIKey:
QGUGQCYZNRIZQS-UHFFFAOYSA-N
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Cite this record
CBID:470437 http://www.chembase.cn/molecule-470437.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{2-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}-1,2,3,4-tetrahydropyrimidine-2,4-dione
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IUPAC Traditional name
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1-{2-[2-(2-phenylethyl)-1,2,4-triazol-3-yl]ethyl}-3H-pyrimidine-2,4-dione
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Synonyms
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1-{2-[1-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrimidine-2,4(1H,3H)-dione
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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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9.762108
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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1.1573938
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LogD (pH = 7.4)
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1.1556499
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Log P
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1.1575121
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Molar Refractivity
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96.9501 cm3
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Polarizability
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31.897839 Å3
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Polar Surface Area
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80.12 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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4
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H Donor
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1
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Log P
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0.48
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LOG S
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-1.88
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Polar Surface Area
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85.57 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent