2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-3-(piperidine-1-carbonyl)pyrazine

• ChemBase ID: 584450
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(c2c(C(=O)N3CCCCC3)nccn2)nc(n[nH]1)CCc1ccccc1
• Canonical SMILES: O=C(c1nccnc1c1[nH]nc(n1)CCc1ccccc1)N1CCCCC1
• InChI: InChI=1S/C20H22N6O/c27-20(26-13-5-2-6-14-26)18-17(21-11-12-22-18)19-23-16(24-25-19)10-9-15-7-3-1-4-8-15/h1,3-4,7-8,11-12H,2,5-6,9-10,13-14H2,(H,23,24,25)
• InChIKey: GRSGEUOURHKWTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-3-(piperidine-1-carbonyl)pyrazine
• IUPAC Traditional name: 2-[5-(2-phenylethyl)-2H-1,2,4-triazol-3-yl]-3-(piperidine-1-carbonyl)pyrazine
• Synonyms: 2-[3-(2-phenylethyl)-1H-1,2,4-triazol-5-yl]-3-(piperidin-1-ylcarbonyl)pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.030705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.776877
• LogD (pH = 7.4): 2.6896384
• Log P: 2.7781196
• Molar Refractivity: 113.9244 cm^3
• Polarizability: 39.1934 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.84
• LOG S: -3.41
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 5