2-cyclobutanecarbonyl-5-(5-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1,2,4-oxadiazol-3-yl)-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine

• ChemBase ID: 513282
• Molecular Formular: C22H24N6O2
• Molecular Mass: 404.46496
• Monoisotopic Mass: 404.19607404
• SMILES: c1(c2nc(c3c4c(CN(C(=O)C5CCC5)CC4)cnc3C)no2)[nH]nc2c1CCC2
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1[nH]nc2c1CCC2)C)C1CCC1
• InChI: InChI=1S/C22H24N6O2/c1-12-18(20-24-21(30-27-20)19-16-6-3-7-17(16)25-26-19)15-8-9-28(11-14(15)10-23-12)22(29)13-4-2-5-13/h10,13H,2-9,11H2,1H3,(H,25,26)
• InChIKey: WYEPCKFBCQIKQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclobutanecarbonyl-5-(5-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1,2,4-oxadiazol-3-yl)-6-methyl-1,2,3,4-tetrahydro-2,7-naphthyridine
• IUPAC Traditional name: 2-cyclobutanecarbonyl-5-(5-{2H,4H,5H,6H-cyclopenta[c]pyrazol-3-yl}-1,2,4-oxadiazol-3-yl)-6-methyl-3,4-dihydro-1H-2,7-naphthyridine
• Synonyms: 2-(cyclobutylcarbonyl)-6-methyl-5-[5-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-yl)-1,2,4-oxadiazol-3-yl]-1,2,3,4-tetrahydro-2,7-naphthyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.754659
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6181288
• LogD (pH = 7.4): 2.6393354
• Log P: 2.6414988
• Molar Refractivity: 133.7674 cm^3
• Polarizability: 42.806263 Å^3
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.95
• LOG S: -2.96
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 3