Home > Compound List > Compound details
 molecular structure
click picture or here to close

1-{5-[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazol-3-yl}ethan-1-one

ChemBase ID: 321161
Molecular Formular: C21H24N4O2
Molecular Mass: 364.44086
Monoisotopic Mass: 364.18992603
SMILES and InChIs

SMILES:
c12c(c3c([nH]2)cccc3)CCN(C1CC(C)C)C(=O)c1cc(n[nH]1)C(=O)C
Canonical SMILES:
CC(CC1N(CCc2c1[nH]c1c2cccc1)C(=O)c1[nH]nc(c1)C(=O)C)C
InChI:
InChI=1S/C21H24N4O2/c1-12(2)10-19-20-15(14-6-4-5-7-16(14)22-20)8-9-25(19)21(27)18-11-17(13(3)26)23-24-18/h4-7,11-12,19,22H,8-10H2,1-3H3,(H,23,24)
InChIKey:
DYGGNJHIKBYSIS-UHFFFAOYSA-N

Cite this record

CBID:321161 http://www.chembase.cn/molecule-321161.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{5-[1-(2-methylpropyl)-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazol-3-yl}ethan-1-one
IUPAC Traditional name
1-{5-[1-(2-methylpropyl)-1H,3H,4H,9H-pyrido[3,4-b]indole-2-carbonyl]-1H-pyrazol-3-yl}ethanone
Synonyms
1-{5-[(1-isobutyl-1,3,4,9-tetrahydro-2H-beta-carbolin-2-yl)carbonyl]-1H-pyrazol-3-yl}ethanone

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11108156 external link Add to cart
Data Source Data ID Price
ChemBridge
11108156 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Molar Refractivity 105.5041 cm3 Polarizability 40.6752 Å3
Polar Surface Area 81.85 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 7.827637 
H Acceptors H Donor
LogD (pH = 5.5) 2.8907433  LogD (pH = 7.4) 2.7588313 
Log P 2.8927312 
Polar Surface Area 81.85 Å2 Rotatable Bonds
H Acceptors H Donor
Log P 3.46  LOG S -5.42 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle