3-{[(5-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}furan-2-yl)methyl]sulfanyl}-4H-1,2,4-triazole

• ChemBase ID: 718331
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: N1(C(=O)c2oc(cc2)CSc2[nH]cnn2)CC2N(CC1)CCC2
• Canonical SMILES: O=C(c1ccc(o1)CSc1nnc[nH]1)N1CCN2C(C1)CCC2
• InChI: InChI=1S/C15H19N5O2S/c21-14(20-7-6-19-5-1-2-11(19)8-20)13-4-3-12(22-13)9-23-15-16-10-17-18-15/h3-4,10-11H,1-2,5-9H2,(H,16,17,18)
• InChIKey: ZGQZNVNWMZPGJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(5-{octahydropyrrolo[1,2-a]piperazine-2-carbonyl}furan-2-yl)methyl]sulfanyl}-4H-1,2,4-triazole
• IUPAC Traditional name: 3-{[(5-{hexahydro-1H-pyrrolo[1,2-a]piperazine-2-carbonyl}furan-2-yl)methyl]sulfanyl}-4H-1,2,4-triazole
• Synonyms: 2-{5-[(4H-1,2,4-triazol-3-ylthio)methyl]-2-furoyl}octahydropyrrolo[1,2-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.935246
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.419942
• LogD (pH = 7.4): -0.6602502
• Log P: -0.14036767
• Molar Refractivity: 90.6785 cm^3
• Polarizability: 33.490784 Å^3
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.05
• LOG S: -2.9
• Polar Surface Area: 78.26 Å^2
• Rotatable Bonds: 4