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3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)azetidine-1-carboxamide
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ChemBase ID:
470359
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Molecular Formular:
C17H18N6OS
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Molecular Mass:
354.42942
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Monoisotopic Mass:
354.12628023
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SMILES and InChIs
SMILES:
n1(C2CN(C(=O)Nc3nc(ns3)c3ccccc3)C2)nc(cc1C)C
Canonical SMILES:
O=C(N1CC(C1)n1nc(cc1C)C)Nc1snc(n1)c1ccccc1
InChI:
InChI=1S/C17H18N6OS/c1-11-8-12(2)23(20-11)14-9-22(10-14)17(24)19-16-18-15(21-25-16)13-6-4-3-5-7-13/h3-8,14H,9-10H2,1-2H3,(H,18,19,21,24)
InChIKey:
VIXDGZAMMQHSDH-UHFFFAOYSA-N
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Cite this record
CBID:470359 http://www.chembase.cn/molecule-470359.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)azetidine-1-carboxamide
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IUPAC Traditional name
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3-(3,5-dimethylpyrazol-1-yl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)azetidine-1-carboxamide
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Synonyms
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3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-(3-phenyl-1,2,4-thiadiazol-5-yl)azetidine-1-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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10.21325
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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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3.1336472
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LogD (pH = 7.4)
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3.135673
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Log P
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3.136351
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Molar Refractivity
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119.732 cm3
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Polarizability
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36.45148 Å3
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Polar Surface Area
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75.94 Å2
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Rotatable Bonds
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3
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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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2.83
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LOG S
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-4.2
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Polar Surface Area
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75.94 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent