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

• ChemBase ID: 493780
• Molecular Formular: C18H22N8O2
• Molecular Mass: 382.41968
• Monoisotopic Mass: 382.18657198
• SMILES: n1(c(=O)n(nc1C1CCN(C(=O)c2nc(n[nH]2)N)CC1)C)Cc1ccccc1
• Canonical SMILES: Nc1n[nH]c(n1)C(=O)N1CCC(CC1)c1nn(c(=O)n1Cc1ccccc1)C
• InChI: InChI=1S/C18H22N8O2/c1-24-18(28)26(11-12-5-3-2-4-6-12)15(23-24)13-7-9-25(10-8-13)16(27)14-20-17(19)22-21-14/h2-6,13H,7-11H2,1H3,(H3,19,20,21,22)
• InChIKey: OISAFXGVEXGHTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.8525414
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0228497
• LogD (pH = 7.4): 0.8972447
• Log P: 1.0247307
• Molar Refractivity: 105.2247 cm^3
• Polarizability: 38.09602 Å^3
• Polar Surface Area: 123.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.79
• LOG S: -1.77
• Polar Surface Area: 127.72 Å^2
• Rotatable Bonds: 4