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

2-[3-(cyclopropylmethyl)-5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazol-1-yl]benzoic acid

ChemBase ID: 341711
Molecular Formular: C19H21N5O2
Molecular Mass: 351.40234
Monoisotopic Mass: 351.16952494
SMILES and InChIs

SMILES:
n1(c(nc(n1)CC1CC1)Cn1c(c(nc1)C)C)c1c(C(=O)O)cccc1
Canonical SMILES:
OC(=O)c1ccccc1n1nc(nc1Cn1cnc(c1C)C)CC1CC1
InChI:
InChI=1S/C19H21N5O2/c1-12-13(2)23(11-20-12)10-18-21-17(9-14-7-8-14)22-24(18)16-6-4-3-5-15(16)19(25)26/h3-6,11,14H,7-10H2,1-2H3,(H,25,26)
InChIKey:
RXZLQNYSRGQYHB-UHFFFAOYSA-N

Cite this record

CBID:341711 http://www.chembase.cn/molecule-341711.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[3-(cyclopropylmethyl)-5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazol-1-yl]benzoic acid
IUPAC Traditional name
2-[3-(cyclopropylmethyl)-5-[(4,5-dimethylimidazol-1-yl)methyl]-1,2,4-triazol-1-yl]benzoic acid
Synonyms
2-{3-(cyclopropylmethyl)-5-[(4,5-dimethyl-1H-imidazol-1-yl)methyl]-1H-1,2,4-triazol-1-yl}benzoic acid

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 14056774 external link Add to cart
Data Source Data ID Price
ChemBridge
14056774 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 3.3687382  H Acceptors
H Donor LogD (pH = 5.5) 1.0708624 
LogD (pH = 7.4) 0.5954781  Log P 1.0844285 
Molar Refractivity 98.981 cm3 Polarizability 37.117424 Å3
Polar Surface Area 85.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.04  LOG S -4.36 
Polar Surface Area 85.83 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