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1-{1-oxaspiro[4.5]decan-3-yl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
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ChemBase ID:
341107
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Molecular Formular:
C19H27N5O
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Molecular Mass:
341.45058
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Monoisotopic Mass:
341.22156051
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SMILES and InChIs
SMILES:
c1(c2n(C3CC4(OC3)CCCCC4)ccn2)nn2c(c1)CNCCC2
Canonical SMILES:
C1CCC2(CC1)OCC(C2)n1ccnc1c1cc2n(n1)CCCNC2
InChI:
InChI=1S/C19H27N5O/c1-2-5-19(6-3-1)12-16(14-25-19)23-10-8-21-18(23)17-11-15-13-20-7-4-9-24(15)22-17/h8,10-11,16,20H,1-7,9,12-14H2
InChIKey:
RHOLRNUOMYWHOU-UHFFFAOYSA-N
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Cite this record
CBID:341107 http://www.chembase.cn/molecule-341107.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-{1-oxaspiro[4.5]decan-3-yl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazole
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IUPAC Traditional name
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1-{1-oxaspiro[4.5]decan-3-yl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
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Synonyms
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2-[1-(1-oxaspiro[4.5]dec-3-yl)-1H-imidazol-2-yl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine
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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)
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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-1.1710436
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LogD (pH = 7.4)
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0.4588129
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Log P
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1.9079828
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Molar Refractivity
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118.0783 cm3
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Polarizability
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38.03494 Å3
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Polar Surface Area
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56.9 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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4
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H Donor
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1
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Log P
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0.63
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LOG S
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-1.22
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Polar Surface Area
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56.9 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent