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2-[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine

ChemBase ID: 370669
Molecular Formular: C26H22FN5O
Molecular Mass: 439.4841832
Monoisotopic Mass: 439.18083857
SMILES and InChIs

SMILES:
c1(nn2c(c1)nc(cc2C)C)C(=O)N1C(c2c(c3c([nH]2)cccc3)CC1)c1ccc(cc1)F
Canonical SMILES:
Fc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1nn2c(c1)nc(cc2C)C
InChI:
InChI=1S/C26H22FN5O/c1-15-13-16(2)32-23(28-15)14-22(30-32)26(33)31-12-11-20-19-5-3-4-6-21(19)29-24(20)25(31)17-7-9-18(27)10-8-17/h3-10,13-14,25,29H,11-12H2,1-2H3
InChIKey:
HDRSNUUOCPDEAR-UHFFFAOYSA-N

Cite this record

CBID:370669 http://www.chembase.cn/molecule-370669.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[1-(4-fluorophenyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine
IUPAC Traditional name
2-[1-(4-fluorophenyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine
Synonyms
2-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)carbonyl]-1-(4-fluorophenyl)-2,3,4,9-tetrahydro-1H-beta-carboline

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 18304493 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 15.180017  H Acceptors
H Donor LogD (pH = 5.5) 4.3778095 
LogD (pH = 7.4) 4.377814  Log P 4.377814 
Molar Refractivity 135.4 cm3 Polarizability 47.579254 Å3
Polar Surface Area 66.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.8  LOG S -7.12 
Polar Surface Area 66.29 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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