2-methyl-5-[3-(4-phenyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]pyrazine

• ChemBase ID: 782406
• Molecular Formular: C20H21N5O
• Molecular Mass: 347.41364
• Monoisotopic Mass: 347.17461032
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)c2ncc(nc2)C)CCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCCC(C1)c1[nH]ncc1c1ccccc1
• InChI: InChI=1S/C20H21N5O/c1-14-10-22-18(12-21-14)20(26)25-9-5-8-16(13-25)19-17(11-23-24-19)15-6-3-2-4-7-15/h2-4,6-7,10-12,16H,5,8-9,13H2,1H3,(H,23,24)
• InChIKey: YWUAGSXTLXTFMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4592491
• LogD (pH = 7.4): 1.4593157
• Log P: 1.4593166
• Molar Refractivity: 100.3004 cm^3
• Polarizability: 38.97286 Å^3
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.95
• LOG S: -3.4
• Polar Surface Area: 74.77 Å^2
• Rotatable Bonds: 3