1-{5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-yl}ethan-1-one

• ChemBase ID: 602651
• Molecular Formular: C16H16N6O2
• Molecular Mass: 324.33724
• Monoisotopic Mass: 324.13347378
• SMILES: c1(nc(c2cc(n[nH]2)C(=O)C)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1[nH]nc(c1)C(=O)C)CCNC2
• InChI: InChI=1S/C16H16N6O2/c1-8-14(11-3-4-17-6-10(11)7-18-8)15-19-16(24-22-15)13-5-12(9(2)23)20-21-13/h5,7,17H,3-4,6H2,1-2H3,(H,20,21)
• InChIKey: IITIYUWRYUXIOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-yl}ethan-1-one
• IUPAC Traditional name: 1-{5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-yl}ethanone
• Synonyms: 1-{5-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]-1H-pyrazol-3-yl}ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5620694
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.2811997
• LogD (pH = 7.4): -0.8679962
• Log P: -0.62857103
• Molar Refractivity: 109.7747 cm^3
• Polarizability: 33.6841 Å^3
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.41
• LOG S: -0.9
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 3