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5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropyl)-1H-1,2,4-triazole
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ChemBase ID:
322405
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Molecular Formular:
C16H23N3O2
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Molecular Mass:
289.37272
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Monoisotopic Mass:
289.17902699
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SMILES and InChIs
SMILES:
n1c(n[nH]c1CCc1cc(c(cc1)OC)OC)CC(C)C
Canonical SMILES:
COc1ccc(cc1OC)CCc1[nH]nc(n1)CC(C)C
InChI:
InChI=1S/C16H23N3O2/c1-11(2)9-16-17-15(18-19-16)8-6-12-5-7-13(20-3)14(10-12)21-4/h5,7,10-11H,6,8-9H2,1-4H3,(H,17,18,19)
InChIKey:
XCQDLBRZKOURHP-UHFFFAOYSA-N
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Cite this record
CBID:322405 http://www.chembase.cn/molecule-322405.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[2-(3,4-dimethoxyphenyl)ethyl]-3-(2-methylpropyl)-1H-1,2,4-triazole
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IUPAC Traditional name
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3-[2-(3,4-dimethoxyphenyl)ethyl]-5-(2-methylpropyl)-2H-1,2,4-triazole
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Synonyms
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5-[2-(3,4-dimethoxyphenyl)ethyl]-3-isobutyl-1H-1,2,4-triazole
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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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10.694052
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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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3.5680664
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LogD (pH = 7.4)
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3.5686758
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Log P
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3.5689006
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Molar Refractivity
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84.0104 cm3
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Polarizability
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31.697441 Å3
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Polar Surface Area
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60.03 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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H Acceptors
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4
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H Donor
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1
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Log P
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3.32
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LOG S
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-4.14
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Polar Surface Area
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60.03 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent