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

2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazole

ChemBase ID: 340787
Molecular Formular: C21H26N6
Molecular Mass: 362.47134
Monoisotopic Mass: 362.22189486
SMILES and InChIs

SMILES:
c1(c2n(c3ccc(CN4CCCC4)cc3)ccn2)nn2c(c1)CNCCC2
Canonical SMILES:
C1NCc2n(CC1)nc(c2)c1nccn1c1ccc(cc1)CN1CCCC1
InChI:
InChI=1S/C21H26N6/c1-2-11-25(10-1)16-17-4-6-18(7-5-17)26-13-9-23-21(26)20-14-19-15-22-8-3-12-27(19)24-20/h4-7,9,13-14,22H,1-3,8,10-12,15-16H2
InChIKey:
IBRUUUODFQJUBE-UHFFFAOYSA-N

Cite this record

CBID:340787 http://www.chembase.cn/molecule-340787.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-imidazole
IUPAC Traditional name
2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1-[4-(pyrrolidin-1-ylmethyl)phenyl]imidazole
Synonyms
2-{1-[4-(1-pyrrolidinylmethyl)phenyl]-1H-imidazol-2-yl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 13928711 external link Add to cart
Data Source Data ID Price
ChemBridge
13928711 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) -4.1353545  LogD (pH = 7.4) -1.2806829 
Log P 2.2888699  Molar Refractivity 139.745 cm3
Polarizability 42.61865 Å3 Polar Surface Area 50.91 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.68  LOG S -2.27 
Polar Surface Area 50.91 Å2 Rotatable Bonds

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