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7-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine
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ChemBase ID:
370269
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Molecular Formular:
C16H19N3OS
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Molecular Mass:
301.40656
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Monoisotopic Mass:
301.12488324
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SMILES and InChIs
SMILES:
C1(C(C1)(C)C)(C(=O)N1Cc2n(cnc2)CC1)c1sccc1
Canonical SMILES:
O=C(C1(CC1(C)C)c1cccs1)N1CCn2c(C1)cnc2
InChI:
InChI=1S/C16H19N3OS/c1-15(2)10-16(15,13-4-3-7-21-13)14(20)18-5-6-19-11-17-8-12(19)9-18/h3-4,7-8,11H,5-6,9-10H2,1-2H3
InChIKey:
KJEAYVWSWOMBBF-UHFFFAOYSA-N
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Cite this record
CBID:370269 http://www.chembase.cn/molecule-370269.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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7-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-5H,6H,7H,8H-imidazo[1,5-a]pyrazine
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IUPAC Traditional name
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7-[2,2-dimethyl-1-(thiophen-2-yl)cyclopropanecarbonyl]-5H,6H,8H-imidazo[1,5-a]pyrazine
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Synonyms
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7-{[2,2-dimethyl-1-(2-thienyl)cyclopropyl]carbonyl}-5,6,7,8-tetrahydroimidazo[1,5-a]pyrazine
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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)
LogD (pH = 5.5)
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1.4916577
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LogD (pH = 7.4)
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1.9329668
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Log P
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1.9647813
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Molar Refractivity
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82.5407 cm3
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Polarizability
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31.718794 Å3
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Polar Surface Area
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38.13 Å2
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Rotatable Bonds
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2
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Lipinski's Rule of Five
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true
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H Acceptors
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2
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H Donor
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0
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Log P
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1.6
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LOG S
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-2.77
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Polar Surface Area
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38.13 Å2
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Rotatable Bonds
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2
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H Acceptors
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2
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H Donor
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0
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent