2-{[4-(1-methyl-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 5.01 ALOGPS
logS -5.4 ALOGPS
Water Solubility 1.49e-03 g/l ALOGPS
logP 4.67 ChemAxon
IUPAC Name 2-{4-[1-methyl-4-(pyridin-4-yl)-1H-pyrazol-3-yl]phenoxymethyl}quinoline ChemAxon
Traditional IUPAC Name 2-{4-[1-methyl-4-(pyridin-4-yl)pyrazol-3-yl]phenoxymethyl}quinoline ChemAxon
Molecular Weight 392.4525 ChemAxon
Monoisotopic Weight 392.163711282 ChemAxon
SMILES CN1C=C(C(=N1)C1=CC=C(OCC2=NC3=CC=CC=C3C=C2)C=C1)C1=CC=NC=C1 ChemAxon
Molecular Formula C25H20N4O ChemAxon
InChI InChI=1S/C25H20N4O/c1-29-16-23(18-12-14-26-15-13-18)25(28-29)20-7-10-22(11-8-20)30-17-21-9-6-19-4-2-3-5-24(19)27-21/h2-16H,17H2,1H3 ChemAxon
InChIKey InChIKey=AZEXWHKOMMASPA-UHFFFAOYSA-N ChemAxon
Polar Surface Area (PSA) 52.83 ChemAxon
Refractivity 127.18 ChemAxon
Polarizability 43.9 ChemAxon
Rotatable Bond Count 5 ChemAxon
H Bond Acceptor Count 4 ChemAxon
H Bond Donor Count 0 ChemAxon
pKa (strongest basic) 4.31 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