2-{[4-(4-pyridin-4-yl-1H-pyrazol-3-yl)phenoxy]methyl}quinoline

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 4.7 ALOGPS
logS -5.2 ALOGPS
Water Solubility 2.58e-03 g/l ALOGPS
logP 4.55 ChemAxon
IUPAC Name 2-{4-[4-(pyridin-4-yl)-1H-pyrazol-3-yl]phenoxymethyl}quinoline ChemAxon
Traditional IUPAC Name 2-{4-[4-(pyridin-4-yl)-1H-pyrazol-3-yl]phenoxymethyl}quinoline ChemAxon
Molecular Weight 378.4259 ChemAxon
Monoisotopic Weight 378.148061218 ChemAxon
SMILES C(OC1=CC=C(C=C1)C1=NNC=C1C1=CC=NC=C1)C1=CC=C2C=CC=CC2=N1 ChemAxon
Molecular Formula C24H18N4O ChemAxon
InChI InChI=1S/C24H18N4O/c1-2-4-23-18(3-1)5-8-20(27-23)16-29-21-9-6-19(7-10-21)24-22(15-26-28-24)17-11-13-25-14-12-17/h1-15H,16H2,(H,26,28) ChemAxon
InChIKey InChIKey=VRWJZGHUCOFGPZ-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 63.69 ChemAxon
Refractivity 111.96 ChemAxon
Polarizability 41.38 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 1 ChemAxon
pKa (strongest acidic) 14.98 ChemAxon
pKa (strongest basic) 4.32 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

  • cAMP and cAMP-inhibited cGMP 3′,5′-cyclic phosphodiesterase 10A : in Human