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

• ChemBase ID: 707359
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: n1(c(=O)n(nc1C1CCN(Cc2nc(c[nH]2)C)CC1)C)Cc1ccccc1
• Canonical SMILES: Cc1c[nH]c(n1)CN1CCC(CC1)c1nn(c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C20H26N6O/c1-15-12-21-18(22-15)14-25-10-8-17(9-11-25)19-23-24(2)20(27)26(19)13-16-6-4-3-5-7-16/h3-7,12,17H,8-11,13-14H2,1-2H3,(H,21,22)
• InChIKey: DREHJPQQRVOPKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.010602
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19253288
• LogD (pH = 7.4): 1.67691
• Log P: 1.9091324
• Molar Refractivity: 104.7838 cm^3
• Polarizability: 40.055058 Å^3
• Polar Surface Area: 67.83 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: 0.37
• LOG S: -2.19
• Polar Surface Area: 71.74 Å^2
• Rotatable Bonds: 5