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

• ChemBase ID: 830276
• Molecular Formular: C17H23N5O3
• Molecular Mass: 345.39622
• Monoisotopic Mass: 345.18008962
• SMILES: c1(C(=O)N2CCN(Cc3oc(cc3)C3OCCCC3)CC2)nc[nH]n1
• Canonical SMILES: O=C(c1n[nH]cn1)N1CCN(CC1)Cc1ccc(o1)C1CCCCO1
• InChI: InChI=1S/C17H23N5O3/c23-17(16-18-12-19-20-16)22-8-6-21(7-9-22)11-13-4-5-15(25-13)14-3-1-2-10-24-14/h4-5,12,14H,1-3,6-11H2,(H,18,19,20)
• InChIKey: JVSWQZKBVFJVPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• IUPAC Traditional name: 1-{[5-(oxan-2-yl)furan-2-yl]methyl}-4-(1H-1,2,4-triazole-3-carbonyl)piperazine
• Synonyms: 1-{[5-(tetrahydro-2H-pyran-2-yl)-2-furyl]methyl}-4-(1H-1,2,4-triazol-3-ylcarbonyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.228119
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.18534276
• LogD (pH = 7.4): 0.6357117
• Log P: 0.70741475
• Molar Refractivity: 93.7626 cm^3
• Polarizability: 34.79899 Å^3
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.45
• LOG S: -2.64
• Polar Surface Area: 87.49 Å^2
• Rotatable Bonds: 4