4-benzyl-3-[1-(1-methyl-1H-pyrazole-4-carbonyl)piperidin-4-yl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 568524
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2cn(nc2)C)CC1)Cc1ccccc1
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H22N6O2/c1-23-13-16(11-20-23)18(26)24-9-7-15(8-10-24)17-21-22-19(27)25(17)12-14-5-3-2-4-6-14/h2-6,11,13,15H,7-10,12H2,1H3,(H,22,27)
• InChIKey: SLGHNBUPOOHNQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.499121
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3838277
• LogD (pH = 7.4): 1.3835257
• Log P: 1.3838454
• Molar Refractivity: 112.2463 cm^3
• Polarizability: 37.710068 Å^3
• Polar Surface Area: 82.83 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: -0.93
• LOG S: -2.39
• Polar Surface Area: 88.81 Å^2
• Rotatable Bonds: 4