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

• ChemBase ID: 455069
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2n(ccn2)C(C)C)CCC1)c1ccccc1
• Canonical SMILES: O=c1[nH]nc(n1c1ccccc1)C1CCCN(C1)Cc1nccn1C(C)C
• InChI: InChI=1S/C20H26N6O/c1-15(2)25-12-10-21-18(25)14-24-11-6-7-16(13-24)19-22-23-20(27)26(19)17-8-4-3-5-9-17/h3-5,8-10,12,15-16H,6-7,11,13-14H2,1-2H3,(H,23,27)
• InChIKey: HMMRQOKSGAJRKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-3-(1-{[1-(propan-2-yl)-1H-imidazol-2-yl]methyl}piperidin-3-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[(1-isopropylimidazol-2-yl)methyl]piperidin-3-yl}-4-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(1-isopropyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.631158
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5845037
• LogD (pH = 7.4): 2.5716097
• Log P: 2.640538
• Molar Refractivity: 104.3707 cm^3
• Polarizability: 40.035355 Å^3
• Polar Surface Area: 65.76 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: 1.46
• LOG S: -3.12
• Polar Surface Area: 71.74 Å^2
• Rotatable Bonds: 5