2-[3-(4-benzyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrazine

• ChemBase ID: 777273
• Molecular Formular: C19H21N5
• Molecular Mass: 319.40354
• Monoisotopic Mass: 319.1796957
• SMILES: c1(c(C2CN(c3nccnc3)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1cn[nH]c1C1CCCN(C1)c1cnccn1
• InChI: InChI=1S/C19H21N5/c1-2-5-15(6-3-1)11-17-12-22-23-19(17)16-7-4-10-24(14-16)18-13-20-8-9-21-18/h1-3,5-6,8-9,12-13,16H,4,7,10-11,14H2,(H,22,23)
• InChIKey: RQXKYSBMLTWEMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.993369
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.790808
• LogD (pH = 7.4): 2.7911692
• Log P: 2.7911737
• Molar Refractivity: 96.5522 cm^3
• Polarizability: 35.83584 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.06
• LOG S: -4.14
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 4