6-[1-butyl-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one

• ChemBase ID: 324459
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: n12c(=O)c(c3nc(nn3CCCC)c3occc3)c[nH]c1cc(n2)C
• Canonical SMILES: CCCCn1nc(nc1c1c[nH]c2n(c1=O)nc(c2)C)c1ccco1
• InChI: InChI=1S/C17H18N6O2/c1-3-4-7-22-16(19-15(21-22)13-6-5-8-25-13)12-10-18-14-9-11(2)20-23(14)17(12)24/h5-6,8-10,18H,3-4,7H2,1-2H3
• InChIKey: XHHUXMFDXFUIGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[1-butyl-3-(furan-2-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-4H,7H-pyrazolo[1,5-a]pyrimidin-7-one
• IUPAC Traditional name: 6-[2-butyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]-2-methyl-4H-pyrazolo[1,5-a]pyrimidin-7-one
• Synonyms: 6-[1-butyl-3-(2-furyl)-1H-1,2,4-triazol-5-yl]-2-methylpyrazolo[1,5-a]pyrimidin-7(4H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.158454
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.1594164
• LogD (pH = 7.4): 3.1593447
• Log P: 3.1594176
• Molar Refractivity: 115.1008 cm^3
• Polarizability: 34.70679 Å^3
• Polar Surface Area: 90.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.8
• LOG S: -3.21
• Polar Surface Area: 94.01 Å^2
• Rotatable Bonds: 5