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4-fluoro-N-(2-{7-[(2E)-2-methylbut-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
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ChemBase ID:
470764
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Molecular Formular:
C20H26FN5O
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Molecular Mass:
371.4517432
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Monoisotopic Mass:
371.2121387
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SMILES and InChIs
SMILES:
n12c(nnc1CCNC(=O)c1ccc(cc1)F)CCN(C/C(=C/C)/C)CC2
Canonical SMILES:
C/C=C(/CN1CCc2n(CC1)c(nn2)CCNC(=O)c1ccc(cc1)F)\C
InChI:
InChI=1S/C20H26FN5O/c1-3-15(2)14-25-11-9-19-24-23-18(26(19)13-12-25)8-10-22-20(27)16-4-6-17(21)7-5-16/h3-7H,8-14H2,1-2H3,(H,22,27)/b15-3+
InChIKey:
HOEPEEYTKCCCJP-CRKCGEKBSA-N
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Cite this record
CBID:470764 http://www.chembase.cn/molecule-470764.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-fluoro-N-(2-{7-[(2E)-2-methylbut-2-en-1-yl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
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IUPAC Traditional name
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4-fluoro-N-(2-{7-[(2E)-2-methylbut-2-en-1-yl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}ethyl)benzamide
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Synonyms
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4-fluoro-N-(2-{7-[(2E)-2-methyl-2-buten-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-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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14.761333
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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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-0.558657
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LogD (pH = 7.4)
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1.1913477
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Log P
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1.8109679
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Molar Refractivity
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106.6745 cm3
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Polarizability
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39.01331 Å3
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Polar Surface Area
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63.05 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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5
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H Donor
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1
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Log P
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1.32
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LOG S
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-4.62
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Polar Surface Area
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63.05 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