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3-phenyl-5-[1-(3-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
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ChemBase ID:
370098
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Molecular Formular:
C19H21N5O2
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Molecular Mass:
351.40234
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Monoisotopic Mass:
351.16952494
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SMILES and InChIs
SMILES:
n1c(onc1c1ccccc1)C1N(C(=O)c2c(n[nH]c2)CCC)CCC1
Canonical SMILES:
CCCc1n[nH]cc1C(=O)N1CCCC1c1onc(n1)c1ccccc1
InChI:
InChI=1S/C19H21N5O2/c1-2-7-15-14(12-20-22-15)19(25)24-11-6-10-16(24)18-21-17(23-26-18)13-8-4-3-5-9-13/h3-5,8-9,12,16H,2,6-7,10-11H2,1H3,(H,20,22)
InChIKey:
DVOXGPSRRCAOKJ-UHFFFAOYSA-N
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Cite this record
CBID:370098 http://www.chembase.cn/molecule-370098.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-phenyl-5-[1-(3-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
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IUPAC Traditional name
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3-phenyl-5-[1-(3-propyl-1H-pyrazole-4-carbonyl)pyrrolidin-2-yl]-1,2,4-oxadiazole
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Synonyms
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3-phenyl-5-{1-[(3-propyl-1H-pyrazol-4-yl)carbonyl]-2-pyrrolidinyl}-1,2,4-oxadiazole
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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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11.404053
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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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3.4167619
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LogD (pH = 7.4)
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3.4168668
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Log P
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3.4169114
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Molar Refractivity
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109.6897 cm3
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Polarizability
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37.047096 Å3
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Polar Surface Area
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87.91 Å2
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Rotatable Bonds
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5
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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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2.55
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LOG S
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-3.94
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Polar Surface Area
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87.91 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent