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5-[1-({4-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)pyrrolidin-2-yl]-3-methyl-1H-1,2,4-triazole
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ChemBase ID:
510058
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Molecular Formular:
C20H26N6O
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Molecular Mass:
366.46004
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Monoisotopic Mass:
366.21680948
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SMILES and InChIs
SMILES:
c1(nc(n[nH]1)C)C1N(Cc2ccc(cc2)OCCCn2cncc2)CCC1
Canonical SMILES:
Cc1n[nH]c(n1)C1CCCN1Cc1ccc(cc1)OCCCn1ccnc1
InChI:
InChI=1S/C20H26N6O/c1-16-22-20(24-23-16)19-4-2-11-26(19)14-17-5-7-18(8-6-17)27-13-3-10-25-12-9-21-15-25/h5-9,12,15,19H,2-4,10-11,13-14H2,1H3,(H,22,23,24)
InChIKey:
OZVVLUVHZMWAOH-UHFFFAOYSA-N
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Cite this record
CBID:510058 http://www.chembase.cn/molecule-510058.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-[1-({4-[3-(1H-imidazol-1-yl)propoxy]phenyl}methyl)pyrrolidin-2-yl]-3-methyl-1H-1,2,4-triazole
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IUPAC Traditional name
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3-[1-({4-[3-(imidazol-1-yl)propoxy]phenyl}methyl)pyrrolidin-2-yl]-5-methyl-2H-1,2,4-triazole
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Synonyms
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5-(1-{4-[3-(1H-imidazol-1-yl)propoxy]benzyl}pyrrolidin-2-yl)-3-methyl-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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8.378071
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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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LogD (pH = 5.5)
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0.3997674
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LogD (pH = 7.4)
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2.051383
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Log P
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2.0517635
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Molar Refractivity
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106.5816 cm3
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Polarizability
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40.139805 Å3
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Polar Surface Area
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71.86 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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5
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H Donor
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1
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Log P
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0.98
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LOG S
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-1.7
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Polar Surface Area
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71.86 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