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N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-(diphenylmethyl)-1H-1,2,3-triazole-4-carboxamide
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ChemBase ID:
420139
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Molecular Formular:
C27H24N6O
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Molecular Mass:
448.51906
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Monoisotopic Mass:
448.20115942
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SMILES and InChIs
SMILES:
n1(nnc(c1)C(=O)NCc1cn(nc1)Cc1ccccc1)C(c1ccccc1)c1ccccc1
Canonical SMILES:
O=C(c1nnn(c1)C(c1ccccc1)c1ccccc1)NCc1cnn(c1)Cc1ccccc1
InChI:
InChI=1S/C27H24N6O/c34-27(28-16-22-17-29-32(19-22)18-21-10-4-1-5-11-21)25-20-33(31-30-25)26(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,17,19-20,26H,16,18H2,(H,28,34)
InChIKey:
NBAUIHYCPGAIRX-UHFFFAOYSA-N
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Cite this record
CBID:420139 http://www.chembase.cn/molecule-420139.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-(diphenylmethyl)-1H-1,2,3-triazole-4-carboxamide
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IUPAC Traditional name
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N-[(1-benzylpyrazol-4-yl)methyl]-1-(diphenylmethyl)-1,2,3-triazole-4-carboxamide
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Synonyms
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N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-1-(diphenylmethyl)-1H-1,2,3-triazole-4-carboxamide
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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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11.579397
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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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4.865848
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LogD (pH = 7.4)
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4.86589
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Log P
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4.8659163
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Molar Refractivity
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153.9455 cm3
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Polarizability
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49.641315 Å3
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Polar Surface Area
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77.63 Å2
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Rotatable Bonds
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8
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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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1
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Log P
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3.69
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LOG S
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-7.54
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Polar Surface Area
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77.63 Å2
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Rotatable Bonds
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8
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent