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

2-[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole

ChemBase ID: 323241
Molecular Formular: C18H13ClN8
Molecular Mass: 376.80242
Monoisotopic Mass: 376.09517014
SMILES and InChIs

SMILES:
c1(c2nc3c([nH]2)ccc(n2nnnc2)c3)c(nn(c1)C)c1cc(Cl)ccc1
Canonical SMILES:
Clc1cccc(c1)c1nn(cc1c1nc2c([nH]1)ccc(c2)n1cnnn1)C
InChI:
InChI=1S/C18H13ClN8/c1-26-9-14(17(23-26)11-3-2-4-12(19)7-11)18-21-15-6-5-13(8-16(15)22-18)27-10-20-24-25-27/h2-10H,1H3,(H,21,22)
InChIKey:
APJPPBPLAHDSNF-UHFFFAOYSA-N

Cite this record

CBID:323241 http://www.chembase.cn/molecule-323241.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]-5-(1H-1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole
IUPAC Traditional name
2-[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]-5-(1,2,3,4-tetrazol-1-yl)-1H-1,3-benzodiazole
Synonyms
2-[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]-5-(1H-tetrazol-1-yl)-1H-benzimidazole

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11403945 external link Add to cart
Data Source Data ID Price
ChemBridge
11403945 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 11.354059  H Acceptors
H Donor LogD (pH = 5.5) 3.3441186 
LogD (pH = 7.4) 3.386072  Log P 3.386679 
Molar Refractivity 125.4774 cm3 Polarizability 41.642532 Å3
Polar Surface Area 90.1 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.66  LOG S -4.22 
Polar Surface Area 90.1 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