4-[(2-{4-[(CYCLOPROPYLCARBAMOYL)AMINO]-1H-PYRAZOL-3-YL}-1H-BENZIMIDAZOL-6-YL)METHYL]MORPHOLIN-4-IUM

Status : experimental

Chemical Classification

This compound belongs to the class of organic compounds known as benzimidazoles. These are organic compounds containing a benzene ring fused to an imidazole ring (five member ring containing a nitrogen atom, 4 carbon atoms, and two double bonds).

Benzimidazoles

Organic compounds

Organoheterocyclic compounds

Benzimidazoles

Calculated Property

kind Value Source
logP 0.95 ALOGPS
logS -4.6 ALOGPS
Water Solubility 1.11e-02 g/l ALOGPS
logP 1.29 ChemAxon
IUPAC Name 4-[(2-{4-[(cyclopropylcarbamoyl)amino]-1H-pyrazol-3-yl}-1H-1,3-benzodiazol-6-yl)methyl]morpholin-4-ium ChemAxon
Traditional IUPAC Name 4-[(2-{4-[(cyclopropylcarbamoyl)amino]-1H-pyrazol-3-yl}-3H-1,3-benzodiazol-5-yl)methyl]morpholin-4-ium ChemAxon
Molecular Weight 382.4396 ChemAxon
Monoisotopic Weight 382.199148047 ChemAxon
SMILES O=C(NC1CC1)NC1=CNN=C1C1=NC2=CC=C(C[NH+]3CCOCC3)C=C2N1 ChemAxon
Molecular Formula C19H24N7O2 ChemAxon
InChI InChI=1S/C19H23N7O2/c27-19(21-13-2-3-13)24-16-10-20-25-17(16)18-22-14-4-1-12(9-15(14)23-18)11-26-5-7-28-8-6-26/h1,4,9-10,13H,2-3,5-8,11H2,(H,20,25)(H,22,23)(H2,21,24,27)/p+1 ChemAxon
InChIKey InChIKey=LOLPPWBBNUVNQZ-UHFFFAOYSA-O ChemAxon
Polar Surface Area (PSA) 112.16 ChemAxon
Refractivity 127.67 ChemAxon
Polarizability 41.54 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 5 ChemAxon
pKa (strongest acidic) 9.82 ChemAxon
pKa (strongest basic) 6.91 ChemAxon
Physiological Charge 0 ChemAxon
Number of Rings 5 ChemAxon
Bioavailability 1 ChemAxon
Rule of Five 1 ChemAxon
Ghose Filter 1 ChemAxon
MDDR-Like Rule 0 ChemAxon

Target within organism

  • Tyrosine-protein kinase JAK2 : in Human