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4-fluoro-N-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]benzamide
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ChemBase ID:
398973
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Molecular Formular:
C19H21FN6O
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Molecular Mass:
368.4080432
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Monoisotopic Mass:
368.17608754
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SMILES and InChIs
SMILES:
c1(nn2c(c1)CNCCC2)c1n(ccn1)CCNC(=O)c1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)C(=O)NCCn1ccnc1c1nn2c(c1)CNCCC2
InChI:
InChI=1S/C19H21FN6O/c20-15-4-2-14(3-5-15)19(27)23-8-11-25-10-7-22-18(25)17-12-16-13-21-6-1-9-26(16)24-17/h2-5,7,10,12,21H,1,6,8-9,11,13H2,(H,23,27)
InChIKey:
UIYZYMUUEVDCQO-UHFFFAOYSA-N
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Cite this record
CBID:398973 http://www.chembase.cn/molecule-398973.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-fluoro-N-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)ethyl]benzamide
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IUPAC Traditional name
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4-fluoro-N-[2-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)ethyl]benzamide
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Synonyms
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4-fluoro-N-{2-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]ethyl}benzamide
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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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14.745457
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-1.7831218
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LogD (pH = 7.4)
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-0.14687058
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Log P
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1.3024564
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Molar Refractivity
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121.8449 cm3
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Polarizability
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38.090218 Å3
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Polar Surface Area
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76.77 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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4
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H Donor
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2
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Log P
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0.46
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LOG S
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-2.28
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Polar Surface Area
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76.77 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