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

• ChemBase ID: 761978
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: n1(c(n[nH]c1=O)C1CN(Cc2cn(nc2)C)CCC1)c1ccccc1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H22N6O/c1-22-11-14(10-19-22)12-23-9-5-6-15(13-23)17-20-21-18(25)24(17)16-7-3-2-4-8-16/h2-4,7-8,10-11,15H,5-6,9,12-13H2,1H3,(H,21,25)
• InChIKey: MDBYQGHDXXDNLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.638918
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.24118148
• LogD (pH = 7.4): 1.8200482
• Log P: 2.1166425
• Molar Refractivity: 106.9282 cm^3
• Polarizability: 36.34842 Å^3
• Polar Surface Area: 65.76 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: 0.05
• LOG S: -3.02
• Polar Surface Area: 71.74 Å^2
• Rotatable Bonds: 4