3-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 424235
• Molecular Formular: C20H22N4O2
• Molecular Mass: 350.41428
• Monoisotopic Mass: 350.17427596
• SMILES: n1(c(n[nH]c1=O)C1CN(C/C=C/c2occc2)CCC1)c1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1)C1CCCN(C1)C/C=C/c1ccco1
• InChI: InChI=1S/C20H22N4O2/c25-20-22-21-19(24(20)17-8-2-1-3-9-17)16-7-4-12-23(15-16)13-5-10-18-11-6-14-26-18/h1-3,5-6,8-11,14,16H,4,7,12-13,15H2,(H,22,25)/b10-5+
• InChIKey: RBBDFYYDYGNFID-BJMVGYQFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[(2E)-3-(furan-2-yl)prop-2-en-1-yl]piperidin-3-yl}-4-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(2E)-3-(2-furyl)prop-2-en-1-yl]piperidin-3-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.632515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9964285
• LogD (pH = 7.4): 3.2481387
• Log P: 3.358945
• Molar Refractivity: 100.7343 cm^3
• Polarizability: 38.16057 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.42
• LOG S: -3.82
• Polar Surface Area: 67.06 Å^2
• Rotatable Bonds: 5