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

• ChemBase ID: 727715
• Molecular Formular: C21H20N6O2
• Molecular Mass: 388.4225
• Monoisotopic Mass: 388.16477391
• SMILES: c1(nc(c2cn(nc2)c2c(OC)cccc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: COc1ccccc1n1ncc(c1)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C21H20N6O2/c1-13-19(16-7-8-22-9-14(16)10-23-13)20-25-21(29-26-20)15-11-24-27(12-15)17-5-3-4-6-18(17)28-2/h3-6,10-12,22H,7-9H2,1-2H3
• InChIKey: LWZAJAIQQQRWBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.58488196
• LogD (pH = 7.4): 0.97546583
• Log P: 2.5214105
• Molar Refractivity: 131.0039 cm^3
• Polarizability: 42.71897 Å^3
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 2.3
• LOG S: -2.99
• Polar Surface Area: 90.89 Å^2
• Rotatable Bonds: 4