2-(4-HYDROXY-5-PHENYL-1H-PYRAZOL-3-YL)-1H-BENZOIMIDAZOLE-5-CARBOXAMIDINE

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Phenylpyrazoles

Organic compounds

Organoheterocyclic compounds

Azoles

Pyrazoles

Calculated Property

kind Value Source
logP 2.2 ALOGPS
logS -4 ALOGPS
Water Solubility 3.24e-02 g/l ALOGPS
logP 2.38 ChemAxon
IUPAC Name 2-(4-hydroxy-5-phenyl-1H-pyrazol-3-yl)-1H-1,3-benzodiazole-5-carboximidamide ChemAxon
Traditional IUPAC Name 2-(4-hydroxy-5-phenyl-1H-pyrazol-3-yl)-1H-1,3-benzodiazole-5-carboximidamide ChemAxon
Molecular Weight 318.3327 ChemAxon
Monoisotopic Weight 318.1229091 ChemAxon
SMILES NC(=N)C1=CC=C2NC(=NC2=C1)C1=NNC(=C1O)C1=CC=CC=C1 ChemAxon
Molecular Formula C17H14N6O ChemAxon
InChI InChI=1S/C17H14N6O/c18-16(19)10-6-7-11-12(8-10)21-17(20-11)14-15(24)13(22-23-14)9-4-2-1-3-5-9/h1-8,24H,(H3,18,19)(H,20,21)(H,22,23) ChemAxon
InChIKey InChIKey=CKSIVONWCYACAP-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 127.46 ChemAxon
Refractivity 112.05 ChemAxon
Polarizability 34.56 ChemAxon
Rotatable Bond Count 3 ChemAxon
H Bond Acceptor Count 5 ChemAxon
H Bond Donor Count 5 ChemAxon
pKa (strongest acidic) 6.85 ChemAxon
pKa (strongest basic) 11 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 4 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Coagulation factor VII : in Human
  • Tissue factor : in Human