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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

ChemBase ID: 341107
Molecular Formular: C19H27N5O
Molecular Mass: 341.45058
Monoisotopic Mass: 341.22156051
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

Cite this record

CBID:341107 http://www.chembase.cn/molecule-341107.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
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
IUPAC Traditional name
1-{1-oxaspiro[4.5]decan-3-yl}-2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazole
Synonyms
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

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13973821 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -1.1710436  LogD (pH = 7.4) 0.4588129 
Log P 1.9079828  Molar Refractivity 118.0783 cm3
Polarizability 38.03494 Å3 Polar Surface Area 56.9 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.63  LOG S -1.22 
Polar Surface Area 56.9 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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