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

2-methyl-5-{3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrazine

ChemBase ID: 470469
Molecular Formular: C21H23N5O
Molecular Mass: 361.44022
Monoisotopic Mass: 361.19026038
SMILES and InChIs

SMILES:
c1(c(C2CN(C(=O)c3ncc(nc3)C)CCC2)[nH]nc1)c1c(C)cccc1
Canonical SMILES:
Cc1cnc(cn1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1C
InChI:
InChI=1S/C21H23N5O/c1-14-6-3-4-8-17(14)18-11-24-25-20(18)16-7-5-9-26(13-16)21(27)19-12-22-15(2)10-23-19/h3-4,6,8,10-12,16H,5,7,9,13H2,1-2H3,(H,24,25)
InChIKey:
SFIKSLGGJFAGOT-UHFFFAOYSA-N

Cite this record

CBID:470469 http://www.chembase.cn/molecule-470469.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-5-{3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrazine
IUPAC Traditional name
2-methyl-5-{3-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyrazine
Synonyms
2-methyl-5-({3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-piperidinyl}carbonyl)pyrazine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 33960127 external link Add to cart
Data Source Data ID Price
ChemBridge
33960127 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Donor LogD (pH = 5.5) 1.9726708 
LogD (pH = 7.4) 1.9727371  Log P 1.9727379 
Molar Refractivity 105.3416 cm3 Polarizability 40.737892 Å3
Polar Surface Area 74.77 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 14.29815 
H Acceptors
H Donor Log P 1.45 
LOG S -5.62  Polar Surface Area 74.77 Å2
Rotatable Bonds H Acceptors

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