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2-{[1-benzyl-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3-methylquinoxaline

ChemBase ID: 420220
Molecular Formular: C28H30N6O2
Molecular Mass: 482.5768
Monoisotopic Mass: 482.24302423
SMILES and InChIs

SMILES:
c1(c2c(n(n1)Cc1ccccc1)CCN(C2)Cc1nc2c(nc1C)cccc2)C(=O)N1CCOCC1
Canonical SMILES:
O=C(c1nn(c2c1CN(CC2)Cc1nc2ccccc2nc1C)Cc1ccccc1)N1CCOCC1
InChI:
InChI=1S/C28H30N6O2/c1-20-25(30-24-10-6-5-9-23(24)29-20)19-32-12-11-26-22(18-32)27(28(35)33-13-15-36-16-14-33)31-34(26)17-21-7-3-2-4-8-21/h2-10H,11-19H2,1H3
InChIKey:
AAZWYWAPTUWKFK-UHFFFAOYSA-N

Cite this record

CBID:420220 http://www.chembase.cn/molecule-420220.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{[1-benzyl-3-(morpholine-4-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3-methylquinoxaline
IUPAC Traditional name
2-{[1-benzyl-3-(morpholine-4-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3-methylquinoxaline
Synonyms
2-{[1-benzyl-3-(4-morpholinylcarbonyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]methyl}-3-methylquinoxaline

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 25941510 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) 1.8229642  LogD (pH = 7.4) 2.5050063 
Log P 2.526654  Molar Refractivity 149.0628 cm3
Polarizability 53.827595 Å3 Polar Surface Area 76.38 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.42  LOG S -3.91 
Polar Surface Area 76.38 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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