2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrazine

• ChemBase ID: 864981
• Molecular Formular: C19H21N5
• Molecular Mass: 319.40354
• Monoisotopic Mass: 319.1796957
• SMILES: c1(c([nH]nc1)C1CCN(c2nccnc2)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1cn[nH]c1C1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C19H21N5/c1-14-4-2-3-5-16(14)17-12-22-23-19(17)15-6-10-24(11-7-15)18-13-20-8-9-21-18/h2-5,8-9,12-13,15H,6-7,10-11H2,1H3,(H,22,23)
• InChIKey: DSNHCNMGRBWSQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrazine
• IUPAC Traditional name: 2-{4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}pyrazine
• Synonyms: 2-{4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8181841
• LogD (pH = 7.4): 2.818466
• Log P: 2.8184698
• Molar Refractivity: 97.0912 cm^3
• Polarizability: 37.21551 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.48
• LOG S: -4.5
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 3