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1-{3-[1-(2-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propyl}-1H-pyrazole

ChemBase ID: 865531
Molecular Formular: C24H26N4O
Molecular Mass: 386.48944
Monoisotopic Mass: 386.21066147
SMILES and InChIs

SMILES:
c12c(c3c([nH]1)cccc3)CCN(C2c1c(OC)cccc1)CCCn1nccc1
Canonical SMILES:
COc1ccccc1C1N(CCCn2cccn2)CCc2c1[nH]c1c2cccc1
InChI:
InChI=1S/C24H26N4O/c1-29-22-11-5-3-9-20(22)24-23-19(18-8-2-4-10-21(18)26-23)12-17-27(24)14-7-16-28-15-6-13-25-28/h2-6,8-11,13,15,24,26H,7,12,14,16-17H2,1H3
InChIKey:
DXYKKGFKMBYVST-UHFFFAOYSA-N

Cite this record

CBID:865531 http://www.chembase.cn/molecule-865531.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{3-[1-(2-methoxyphenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propyl}-1H-pyrazole
IUPAC Traditional name
1-{3-[1-(2-methoxyphenyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]propyl}pyrazole
Synonyms
1-(2-methoxyphenyl)-2-[3-(1H-pyrazol-1-yl)propyl]-2,3,4,9-tetrahydro-1H-beta-carboline

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 66693412 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)
Acid pKa 16.269897  H Acceptors
H Donor LogD (pH = 5.5) 2.5416486 
LogD (pH = 7.4) 3.7857594  Log P 3.8894038 
Molar Refractivity 127.4781 cm3 Polarizability 45.780537 Å3
Polar Surface Area 46.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.99  LOG S -5.29 
Polar Surface Area 46.08 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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