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1-{5-[1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethan-1-one
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ChemBase ID:
865038
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Molecular Formular:
C19H21N5OS
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Molecular Mass:
367.46794
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Monoisotopic Mass:
367.14668132
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SMILES and InChIs
SMILES:
c1(n(nc(n1)CCSC)C1Cc2c(C1)cccc2)c1cc(n[nH]1)C(=O)C
Canonical SMILES:
CSCCc1nn(c(n1)c1[nH]nc(c1)C(=O)C)C1Cc2c(C1)cccc2
InChI:
InChI=1S/C19H21N5OS/c1-12(25)16-11-17(22-21-16)19-20-18(7-8-26-2)23-24(19)15-9-13-5-3-4-6-14(13)10-15/h3-6,11,15H,7-10H2,1-2H3,(H,21,22)
InChIKey:
AVCNZEPTIPVYDU-UHFFFAOYSA-N
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Cite this record
CBID:865038 http://www.chembase.cn/molecule-865038.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{5-[1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(methylsulfanyl)ethyl]-1H-1,2,4-triazol-5-yl]-1H-pyrazol-3-yl}ethan-1-one
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IUPAC Traditional name
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1-{5-[2-(2,3-dihydro-1H-inden-2-yl)-5-[2-(methylsulfanyl)ethyl]-1,2,4-triazol-3-yl]-1H-pyrazol-3-yl}ethanone
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Synonyms
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1-(5-{1-(2,3-dihydro-1H-inden-2-yl)-3-[2-(methylthio)ethyl]-1H-1,2,4-triazol-5-yl}-1H-pyrazol-3-yl)ethanone
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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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8.60287
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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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3.342144
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LogD (pH = 7.4)
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3.3168557
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Log P
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3.3424935
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Molar Refractivity
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126.8858 cm3
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Polarizability
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39.737595 Å3
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Polar Surface Area
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76.46 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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4
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H Donor
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1
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Log P
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2.43
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LOG S
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-3.95
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Polar Surface Area
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76.46 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