1-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase ID: 667054
• Molecular Formular: C12H16N6O
• Molecular Mass: 260.29504
• Monoisotopic Mass: 260.13855916
• SMILES: c12c(n[nH]c2)CCN(C1)C(=O)CCCn1ncnc1
• Canonical SMILES: O=C(N1CCc2c(C1)c[nH]n2)CCCn1cncn1
• InChI: InChI=1S/C12H16N6O/c19-12(2-1-4-18-9-13-8-15-18)17-5-3-11-10(7-17)6-14-16-11/h6,8-9H,1-5,7H2,(H,14,16)
• InChIKey: LKRPTWJEIIAAQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}-4-(1,2,4-triazol-1-yl)butan-1-one
• Synonyms: 5-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.643763
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.54327744
• LogD (pH = 7.4): -0.542982
• Log P: -0.542978
• Molar Refractivity: 82.3219 cm^3
• Polarizability: 26.074724 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.84
• LOG S: -1.69
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 4