N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase ID: 521022
• Molecular Formular: C13H15N7O2
• Molecular Mass: 301.3039
• Monoisotopic Mass: 301.12872276
• SMILES: n12c(=O)c(C(=O)Nc3n(ncc3)C(CC)C)c[nH]c1ncn2
• Canonical SMILES: CCC(n1nccc1NC(=O)c1c[nH]c2n(c1=O)ncn2)C
• InChI: InChI=1S/C13H15N7O2/c1-3-8(2)19-10(4-5-16-19)18-11(21)9-6-14-13-15-7-17-20(13)12(9)22/h4-8H,3H2,1-2H3,(H,18,21)(H,14,15,17)
• InChIKey: SDYITWPYCHRMIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(butan-2-yl)-1H-pyrazol-5-yl]-7-oxo-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC Traditional name: 7-oxo-N-[2-(sec-butyl)pyrazol-3-yl]-4H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• Synonyms: N-(1-sec-butyl-1H-pyrazol-5-yl)-7-oxo-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8088255
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.84851485
• LogD (pH = 7.4): 0.84699994
• Log P: 0.8486073
• Molar Refractivity: 92.4207 cm^3
• Polarizability: 28.845337 Å^3
• Polar Surface Area: 106.73 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: -1.75
• LOG S: -1.21
• Polar Surface Area: 109.97 Å^2
• Rotatable Bonds: 4