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1-[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

ChemBase ID: 420058
Molecular Formular: C19H24N6O
Molecular Mass: 352.43346
Monoisotopic Mass: 352.20115942
SMILES and InChIs

SMILES:
c12c(c3c([nH]1)cccc3)CCN(C2CC(C)C)C(=O)CCn1nnnc1
Canonical SMILES:
CC(CC1N(CCc2c1[nH]c1c2cccc1)C(=O)CCn1cnnn1)C
InChI:
InChI=1S/C19H24N6O/c1-13(2)11-17-19-15(14-5-3-4-6-16(14)21-19)7-10-25(17)18(26)8-9-24-12-20-22-23-24/h3-6,12-13,17,21H,7-11H2,1-2H3
InChIKey:
SSPVYJWOBDEZND-UHFFFAOYSA-N

Cite this record

CBID:420058 http://www.chembase.cn/molecule-420058.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
IUPAC Traditional name
1-[1-(2-methylpropyl)-1H,3H,4H,9H-pyrido[3,4-b]indol-2-yl]-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
Synonyms
1-isobutyl-2-[3-(1H-tetrazol-1-yl)propanoyl]-2,3,4,9-tetrahydro-1H-beta-carboline

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.290765  H Acceptors
H Donor LogD (pH = 5.5) 2.161927 
LogD (pH = 7.4) 2.1619272  Log P 2.1619272 
Molar Refractivity 112.9128 cm3 Polarizability 39.07584 Å3
Polar Surface Area 79.7 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.87  LOG S -4.18 
Polar Surface Area 79.7 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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