3-[1-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetyl)piperidin-4-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 455987
• Molecular Formular: C18H24N8O2
• Molecular Mass: 384.43556
• Monoisotopic Mass: 384.20222205
• SMILES: c12n(nc(n1)CC(=O)N1CCC(c3n(c(=O)[nH]n3)CC)CC1)c(cc(n2)C)C
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)Cc1nn2c(n1)nc(cc2C)C
• InChI: InChI=1S/C18H24N8O2/c1-4-25-16(21-22-18(25)28)13-5-7-24(8-6-13)15(27)10-14-20-17-19-11(2)9-12(3)26(17)23-14/h9,13H,4-8,10H2,1-3H3,(H,22,28)
• InChIKey: PQPQCJMZIXOHRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetyl)piperidin-4-yl]-4-ethyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-(2-{5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}acetyl)piperidin-4-yl]-4-ethyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(5,7-dimethyl[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)acetyl]piperidin-4-yl}-4-ethyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.509678
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7381268
• LogD (pH = 7.4): 1.7378067
• Log P: 1.7381313
• Molar Refractivity: 114.4793 cm^3
• Polarizability: 38.21809 Å^3
• Polar Surface Area: 108.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.82
• LOG S: -3.56
• Polar Surface Area: 114.07 Å^2
• Rotatable Bonds: 4