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5-fluoro-2-{5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-1,3-benzodiazole
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ChemBase ID:
420275
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Molecular Formular:
C20H18FN5O
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Molecular Mass:
363.3882232
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Monoisotopic Mass:
363.14953844
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SMILES and InChIs
SMILES:
c1(c2nc3c([nH]2)ccc(c3)F)nn2c(c1)CN(CC2)C/C=C/c1occc1
Canonical SMILES:
Fc1ccc2c(c1)nc([nH]2)c1nn2c(c1)CN(CC2)C/C=C/c1ccco1
InChI:
InChI=1S/C20H18FN5O/c21-14-5-6-17-18(11-14)23-20(22-17)19-12-15-13-25(8-9-26(15)24-19)7-1-3-16-4-2-10-27-16/h1-6,10-12H,7-9,13H2,(H,22,23)/b3-1+
InChIKey:
DKZDPLDDOIOGHH-HNQUOIGGSA-N
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Cite this record
CBID:420275 http://www.chembase.cn/molecule-420275.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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5-fluoro-2-{5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-1,3-benzodiazole
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IUPAC Traditional name
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5-fluoro-2-{5-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-1,3-benzodiazole
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Synonyms
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2-(5-fluoro-1H-benzimidazol-2-yl)-5-[(2E)-3-(2-furyl)prop-2-en-1-yl]-4,5,6,7-tetrahydropyrazolo[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)
Acid pKa
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10.290876
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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1.6854345
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LogD (pH = 7.4)
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3.1408439
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Log P
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3.3251948
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Molar Refractivity
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122.5912 cm3
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Polarizability
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39.435646 Å3
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Polar Surface Area
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62.88 Å2
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Rotatable Bonds
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4
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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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3.96
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LOG S
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-4.22
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Polar Surface Area
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62.88 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent