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3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea
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ChemBase ID:
410298
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Molecular Formular:
C17H21N7O2
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Molecular Mass:
355.39434
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Monoisotopic Mass:
355.17567295
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SMILES and InChIs
SMILES:
n1c(NC(=O)NC(c2n(ncc2)C)COC)[nH]nc1Cc1ccccc1
Canonical SMILES:
COCC(c1ccnn1C)NC(=O)Nc1[nH]nc(n1)Cc1ccccc1
InChI:
InChI=1S/C17H21N7O2/c1-24-14(8-9-18-24)13(11-26-2)19-17(25)21-16-20-15(22-23-16)10-12-6-4-3-5-7-12/h3-9,13H,10-11H2,1-2H3,(H3,19,20,21,22,23,25)
InChIKey:
YXKPHGPFZMXYMF-UHFFFAOYSA-N
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Cite this record
CBID:410298 http://www.chembase.cn/molecule-410298.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(3-benzyl-1H-1,2,4-triazol-5-yl)-1-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea
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IUPAC Traditional name
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3-(5-benzyl-2H-1,2,4-triazol-3-yl)-1-[2-methoxy-1-(2-methylpyrazol-3-yl)ethyl]urea
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Synonyms
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N-(3-benzyl-1H-1,2,4-triazol-5-yl)-N'-[2-methoxy-1-(1-methyl-1H-pyrazol-5-yl)ethyl]urea
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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 Donor
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3
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LogD (pH = 5.5)
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1.820962
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LogD (pH = 7.4)
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1.6126117
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Log P
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1.8245522
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Molar Refractivity
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110.2827 cm3
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Polarizability
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36.209797 Å3
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Polar Surface Area
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109.75 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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Acid pKa
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7.5808487
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H Acceptors
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5
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H Donor
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3
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Log P
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1.24
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LOG S
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-2.85
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Polar Surface Area
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109.75 Å2
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Rotatable Bonds
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7
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H Acceptors
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent