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

• ChemBase ID: 580334
• Molecular Formular: C21H20N6O
• Molecular Mass: 372.4231
• Monoisotopic Mass: 372.16985929
• SMILES: c1(nc(on1)c1cc(Cn2nccc2)ccc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1cccc(c1)Cn1cccn1)CCNC2
• InChI: InChI=1S/C21H20N6O/c1-14-19(18-6-8-22-11-17(18)12-23-14)20-25-21(28-26-20)16-5-2-4-15(10-16)13-27-9-3-7-24-27/h2-5,7,9-10,12,22H,6,8,11,13H2,1H3
• InChIKey: UGKSDAUPILXPLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.3147368
• LogD (pH = 7.4): 1.2456378
• Log P: 2.7917597
• Molar Refractivity: 139.695 cm^3
• Polarizability: 41.267902 Å^3
• Polar Surface Area: 81.66 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: 1.82
• LOG S: -2.46
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 4