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N-(3-hydroxy-2,2-dimethylpropyl)-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
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ChemBase ID:
510281
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Molecular Formular:
C19H22N4O2
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Molecular Mass:
338.40358
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Monoisotopic Mass:
338.17427596
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SMILES and InChIs
SMILES:
c1(nnn(c1)Cc1c2c(ccc1)cccc2)C(=O)NCC(CO)(C)C
Canonical SMILES:
OCC(CNC(=O)c1nnn(c1)Cc1cccc2c1cccc2)(C)C
InChI:
InChI=1S/C19H22N4O2/c1-19(2,13-24)12-20-18(25)17-11-23(22-21-17)10-15-8-5-7-14-6-3-4-9-16(14)15/h3-9,11,24H,10,12-13H2,1-2H3,(H,20,25)
InChIKey:
RFXYXUULMHTNAL-UHFFFAOYSA-N
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Cite this record
CBID:510281 http://www.chembase.cn/molecule-510281.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-(3-hydroxy-2,2-dimethylpropyl)-1-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
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IUPAC Traditional name
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N-(3-hydroxy-2,2-dimethylpropyl)-1-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
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Synonyms
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N-(3-hydroxy-2,2-dimethylpropyl)-1-(1-naphthylmethyl)-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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11.71466
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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2.5358791
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LogD (pH = 7.4)
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2.5358608
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Log P
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2.5358794
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Molar Refractivity
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107.9013 cm3
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Polarizability
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37.78327 Å3
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Polar Surface Area
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80.04 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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5
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H Donor
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2
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Log P
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2.22
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LOG S
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-4.16
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Polar Surface Area
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80.04 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