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

• ChemBase ID: 456537
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1(c(n[nH]c1=O)CC1CCN(C(=O)c2nc([nH]c2)C)CC1)c1ccccc1
• Canonical SMILES: O=C(c1c[nH]c(n1)C)N1CCC(CC1)Cc1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C19H22N6O2/c1-13-20-12-16(21-13)18(26)24-9-7-14(8-10-24)11-17-22-23-19(27)25(17)15-5-3-2-4-6-15/h2-6,12,14H,7-11H2,1H3,(H,20,21)(H,23,27)
• InChIKey: SJQUKGPBLRCCQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.633152
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4417654
• LogD (pH = 7.4): 1.4658273
• Log P: 1.4685172
• Molar Refractivity: 100.1065 cm^3
• Polarizability: 37.70806 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: -0.69
• LOG S: -2.59
• Polar Surface Area: 99.67 Å^2
• Rotatable Bonds: 4