3-{[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]methyl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 401341
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)c2c(cco2)C)CC1)c1ccccc1
• Canonical SMILES: Cc1ccoc1C(=O)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H22N4O3/c1-14-9-12-27-18(14)19(25)23-10-7-15(8-11-23)13-17-21-22-20(26)24(17)16-5-3-2-4-6-16/h2-6,9,12,15H,7-8,10-11,13H2,1H3,(H,22,26)
• InChIKey: LZXSYIUILKDSKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]methyl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{[1-(3-methylfuran-2-carbonyl)piperidin-4-yl]methyl}-4-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-{[1-(3-methyl-2-furoyl)piperidin-4-yl]methyl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.640213
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6517112
• LogD (pH = 7.4): 2.6494372
• Log P: 2.6517403
• Molar Refractivity: 100.5151 cm^3
• Polarizability: 37.75361 Å^3
• Polar Surface Area: 78.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.39
• LOG S: -3.06
• Polar Surface Area: 84.13 Å^2
• Rotatable Bonds: 4