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1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
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ChemBase ID:
322359
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Molecular Formular:
C22H27N5O2
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Molecular Mass:
393.48208
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Monoisotopic Mass:
393.21647513
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SMILES and InChIs
SMILES:
n1(c(nn(c1=O)Cc1c(c(c(cn1)C)OC)C)C1CNCCC1)c1ccccc1
Canonical SMILES:
COc1c(C)cnc(c1C)Cn1nc(n(c1=O)c1ccccc1)C1CCCNC1
InChI:
InChI=1S/C22H27N5O2/c1-15-12-24-19(16(2)20(15)29-3)14-26-22(28)27(18-9-5-4-6-10-18)21(25-26)17-8-7-11-23-13-17/h4-6,9-10,12,17,23H,7-8,11,13-14H2,1-3H3
InChIKey:
LPVJMHICHFSHRJ-UHFFFAOYSA-N
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Cite this record
CBID:322359 http://www.chembase.cn/molecule-322359.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-4-phenyl-3-(piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
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IUPAC Traditional name
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2-[(4-methoxy-3,5-dimethylpyridin-2-yl)methyl]-4-phenyl-5-(piperidin-3-yl)-1,2,4-triazol-3-one
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Synonyms
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2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-4-phenyl-5-(3-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)
H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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-0.16319667
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LogD (pH = 7.4)
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1.3730811
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Log P
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3.2623816
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Molar Refractivity
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111.4933 cm3
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Polarizability
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42.92542 Å3
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Polar Surface Area
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70.06 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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1.46
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LOG S
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-3.31
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Polar Surface Area
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73.97 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