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

• ChemBase ID: 636179
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(nc(c2c[nH]nc2)on1)c1c2c(CN(C(=O)C3CCC3)CC2)cnc1C
• Canonical SMILES: O=C(N1CCc2c(C1)cnc(c2c1noc(n1)c1c[nH]nc1)C)C1CCC1
• InChI: InChI=1S/C19H20N6O2/c1-11-16(17-23-18(27-24-17)13-8-21-22-9-13)15-5-6-25(10-14(15)7-20-11)19(26)12-3-2-4-12/h7-9,12H,2-6,10H2,1H3,(H,21,22)
• InChIKey: JGVQHPKUJLWEGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.130445
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8633454
• LogD (pH = 7.4): 1.8785613
• Log P: 1.8868009
• Molar Refractivity: 121.4325 cm^3
• Polarizability: 38.180237 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: 0.19
• LOG S: -3.32
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 3