1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-(pyridin-4-yl)piperazine

• ChemBase ID: 396216
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(C(=O)N2CCN(c3ccncc3)CC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C20H21N5O2/c1-27-19-5-3-2-4-18(19)25-15-16(14-22-25)20(26)24-12-10-23(11-13-24)17-6-8-21-9-7-17/h2-9,14-15H,10-13H2,1H3
• InChIKey: HXMWJVDDGJHRDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]-4-(pyridin-4-yl)piperazine
• IUPAC Traditional name: 1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]-4-(pyridin-4-yl)piperazine
• Synonyms: 1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-4-(4-pyridinyl)piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.73701704
• LogD (pH = 7.4): 0.8853316
• Log P: 1.7199528
• Molar Refractivity: 104.1464 cm^3
• Polarizability: 39.233128 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.32
• LOG S: -2.98
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 4