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

• ChemBase ID: 681016
• Molecular Formular: C21H24N4O2
• Molecular Mass: 364.44086
• Monoisotopic Mass: 364.18992603
• SMILES: n1(c(n[nH]c1=O)CC1CCN(CC1)C/C=C/c1occc1)c1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1)CC1CCN(CC1)C/C=C/c1ccco1
• InChI: InChI=1S/C21H24N4O2/c26-21-23-22-20(25(21)18-6-2-1-3-7-18)16-17-10-13-24(14-11-17)12-4-8-19-9-5-15-27-19/h1-9,15,17H,10-14,16H2,(H,23,26)/b8-4+
• InChIKey: GHCFJDHXWZROBJ-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.652707
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.83741814
• LogD (pH = 7.4): 2.606893
• Log P: 3.2577934
• Molar Refractivity: 105.4634 cm^3
• Polarizability: 40.00183 Å^3
• Polar Surface Area: 61.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.61
• LOG S: -4.09
• Polar Surface Area: 67.06 Å^2
• Rotatable Bonds: 6