3-[1-({5-phenylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 454001
• Molecular Formular: C16H15N7O
• Molecular Mass: 321.3366
• Monoisotopic Mass: 321.13380814
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)NC(c1[nH]c(=O)[nH]n1)C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)Nc1cc(nc2n1ncc2)c1ccccc1
• InChI: InChI=1S/C16H15N7O/c1-10(15-20-16(24)22-21-15)18-14-9-12(11-5-3-2-4-6-11)19-13-7-8-17-23(13)14/h2-10,18H,1H3,(H2,20,21,22,24)
• InChIKey: KNQVIESTFJMZOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.383537
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.957789
• LogD (pH = 7.4): 1.9188147
• Log P: 1.9583523
• Molar Refractivity: 99.0853 cm^3
• Polarizability: 34.180805 Å^3
• Polar Surface Area: 95.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.77
• LOG S: -2.2
• Polar Surface Area: 103.76 Å^2
• Rotatable Bonds: 4