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

• ChemBase ID: 340430
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1(c(n[nH]c1=O)C1CCN(C(=O)c2c(nc[nH]2)C)CC1)Cc1ccccc1
• Canonical SMILES: O=C(c1[nH]cnc1C)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C19H22N6O2/c1-13-16(21-12-20-13)18(26)24-9-7-15(8-10-24)17-22-23-19(27)25(17)11-14-5-3-2-4-6-14/h2-6,12,15H,7-11H2,1H3,(H,20,21)(H,23,27)
• InChIKey: PGAAXDAANYKJSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.360513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7574399
• LogD (pH = 7.4): 0.8864553
• Log P: 0.88888663
• Molar Refractivity: 100.7667 cm^3
• Polarizability: 37.7215 Å^3
• Polar Surface Area: 93.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.27
• LOG S: -2.95
• Polar Surface Area: 99.67 Å^2
• Rotatable Bonds: 4