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

• ChemBase ID: 494628
• Molecular Formular: C18H21N5OS
• Molecular Mass: 355.45724
• Monoisotopic Mass: 355.14668132
• SMILES: n1(c(=O)n(nc1CC1CCN(c2nccs2)CC1)C)c1ccccc1
• Canonical SMILES: Cn1nc(n(c1=O)c1ccccc1)CC1CCN(CC1)c1nccs1
• InChI: InChI=1S/C18H21N5OS/c1-21-18(24)23(15-5-3-2-4-6-15)16(20-21)13-14-7-10-22(11-8-14)17-19-9-12-25-17/h2-6,9,12,14H,7-8,10-11,13H2,1H3
• InChIKey: GGRVCCPULGNWKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4530437
• LogD (pH = 7.4): 3.4548197
• Log P: 3.4548426
• Molar Refractivity: 98.2182 cm^3
• Polarizability: 37.019604 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.59
• LOG S: -2.3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 4