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4-benzyl-3-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
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ChemBase ID:
489249
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Molecular Formular:
C19H22N6O2
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Molecular Mass:
366.41698
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Monoisotopic Mass:
366.18042397
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SMILES and InChIs
SMILES:
n1(c(n[nH]c1=O)C1CCN(c2nc(ccn2)OC)CC1)Cc1ccccc1
Canonical SMILES:
COc1ccnc(n1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
InChI:
InChI=1S/C19H22N6O2/c1-27-16-7-10-20-18(21-16)24-11-8-15(9-12-24)17-22-23-19(26)25(17)13-14-5-3-2-4-6-14/h2-7,10,15H,8-9,11-13H2,1H3,(H,23,26)
InChIKey:
CTTVRSXAWNUNKU-UHFFFAOYSA-N
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Cite this record
CBID:489249 http://www.chembase.cn/molecule-489249.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-benzyl-3-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one
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IUPAC Traditional name
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4-benzyl-5-[1-(4-methoxypyrimidin-2-yl)piperidin-4-yl]-2H-1,2,4-triazol-3-one
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Synonyms
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4-benzyl-5-[1-(4-methoxy-2-pyrimidinyl)-4-piperidinyl]-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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10.499121
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H Acceptors
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6
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H Donor
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1
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LogD (pH = 5.5)
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2.9080007
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LogD (pH = 7.4)
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2.9571085
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Log P
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2.9580986
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Molar Refractivity
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102.2867 cm3
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Polarizability
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38.160164 Å3
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Polar Surface Area
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82.95 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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1
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Log P
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2.16
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LOG S
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-3.72
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Polar Surface Area
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88.93 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent