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

• ChemBase ID: 338130
• Molecular Formular: C20H19N7O2
• Molecular Mass: 389.41056
• Monoisotopic Mass: 389.16002288
• SMILES: c1(nc(on1)c1[nH]ccc1)c1c2c(CN(C(=O)Cn3nccc3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1[nH]ccc1)C)Cn1cccn1
• InChI: InChI=1S/C20H19N7O2/c1-13-18(19-24-20(29-25-19)16-4-2-6-21-16)15-5-9-26(11-14(15)10-22-13)17(28)12-27-8-3-7-23-27/h2-4,6-8,10,21H,5,9,11-12H2,1H3
• InChIKey: ATQOAMACLLSTRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.205729
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3472863
• LogD (pH = 7.4): 1.3704001
• Log P: 1.3707039
• Molar Refractivity: 138.7835 cm^3
• Polarizability: 40.6697 Å^3
• Polar Surface Area: 105.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.72
• LOG S: -2.65
• Polar Surface Area: 105.73 Å^2
• Rotatable Bonds: 4