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3-{[5-({8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)furan-2-yl]sulfanyl}-4-methyl-4H-1,2,4-triazole

ChemBase ID: 340122
Molecular Formular: C19H18FN5OS
Molecular Mass: 383.4425232
Monoisotopic Mass: 383.12160944
SMILES and InChIs

SMILES:
c12c([nH]c3c1cc(cc3)F)CCN(C2)Cc1oc(Sc2n(cnn2)C)cc1
Canonical SMILES:
Fc1ccc2c(c1)c1CN(CCc1[nH]2)Cc1ccc(o1)Sc1nncn1C
InChI:
InChI=1S/C19H18FN5OS/c1-24-11-21-23-19(24)27-18-5-3-13(26-18)9-25-7-6-17-15(10-25)14-8-12(20)2-4-16(14)22-17/h2-5,8,11,22H,6-7,9-10H2,1H3
InChIKey:
JVJXPNDGOGILOU-UHFFFAOYSA-N

Cite this record

CBID:340122 http://www.chembase.cn/molecule-340122.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{[5-({8-fluoro-1H,2H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)furan-2-yl]sulfanyl}-4-methyl-4H-1,2,4-triazole
IUPAC Traditional name
3-{[5-({8-fluoro-1H,3H,4H,5H-pyrido[4,3-b]indol-2-yl}methyl)furan-2-yl]sulfanyl}-4-methyl-1,2,4-triazole
Synonyms
8-fluoro-2-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-2,3,4,5-tetrahydro-1H-pyrido[4,3-b]indole

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 13827923 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 15.9856415  H Acceptors
H Donor LogD (pH = 5.5) 2.2399392 
LogD (pH = 7.4) 2.7658033  Log P 2.7790594 
Molar Refractivity 105.683 cm3 Polarizability 40.08539 Å3
Polar Surface Area 62.88 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.74  LOG S -3.33 
Polar Surface Area 62.88 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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