1-{3-[3-(5-methylfuran-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]propyl}piperidin-2-one

• ChemBase ID: 499771
• Molecular Formular: C20H23N5O2
• Molecular Mass: 365.42892
• Monoisotopic Mass: 365.185175
• SMILES: n1(nc(nc1CCCN1C(=O)CCCC1)c1oc(cc1)C)c1ncccc1
• Canonical SMILES: O=C1CCCCN1CCCc1nc(nn1c1ccccn1)c1ccc(o1)C
• InChI: InChI=1S/C20H23N5O2/c1-15-10-11-16(27-15)20-22-18(25(23-20)17-7-2-4-12-21-17)8-6-14-24-13-5-3-9-19(24)26/h2,4,7,10-12H,3,5-6,8-9,13-14H2,1H3
• InChIKey: SGZBZGZMSDHMIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[3-(5-methylfuran-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]propyl}piperidin-2-one
• IUPAC Traditional name: 1-{3-[5-(5-methylfuran-2-yl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]propyl}piperidin-2-one
• Synonyms: 1-{3-[3-(5-methyl-2-furyl)-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl]propyl}piperidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7625887
• LogD (pH = 7.4): 2.7626135
• Log P: 2.7626138
• Molar Refractivity: 113.7937 cm^3
• Polarizability: 39.093277 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.26
• LOG S: -3.79
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 6