N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-4-(pyrazin-2-yl)piperazine-1-carboxamide

• ChemBase ID: 757438
• Molecular Formular: C15H16N8O2
• Molecular Mass: 340.33994
• Monoisotopic Mass: 340.13962179
• SMILES: n1c(n[nH]c1NC(=O)N1CCN(c2nccnc2)CC1)c1occc1
• Canonical SMILES: O=C(N1CCN(CC1)c1cnccn1)Nc1[nH]nc(n1)c1ccco1
• InChI: InChI=1S/C15H16N8O2/c24-15(19-14-18-13(20-21-14)11-2-1-9-25-11)23-7-5-22(6-8-23)12-10-16-3-4-17-12/h1-4,9-10H,5-8H2,(H2,18,19,20,21,24)
• InChIKey: BSCZDIAJOUESTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-4-(pyrazin-2-yl)piperazine-1-carboxamide
• IUPAC Traditional name: N-[5-(furan-2-yl)-2H-1,2,4-triazol-3-yl]-4-(pyrazin-2-yl)piperazine-1-carboxamide
• Synonyms: N-[3-(2-furyl)-1H-1,2,4-triazol-5-yl]-4-pyrazin-2-ylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.8500657
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.2310253
• LogD (pH = 7.4): 0.633111
• Log P: 1.2495644
• Molar Refractivity: 102.0762 cm^3
• Polarizability: 33.258278 Å^3
• Polar Surface Area: 116.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.46
• LOG S: -2.07
• Polar Surface Area: 116.07 Å^2
• Rotatable Bonds: 3