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

• ChemBase ID: 705352
• Molecular Formular: C19H18N6O2
• Molecular Mass: 362.38522
• Monoisotopic Mass: 362.14912385
• SMILES: c1(nc(c2cc(n[nH]2)c2oc(cc2)C)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1)c1onc(n1)c1c(C)ncc2c1CCNC2
• InChI: InChI=1S/C19H18N6O2/c1-10-3-4-16(26-10)14-7-15(24-23-14)19-22-18(25-27-19)17-11(2)21-9-12-8-20-6-5-13(12)17/h3-4,7,9,20H,5-6,8H2,1-2H3,(H,23,24)
• InChIKey: DPNUVGGEIQCQOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.292793
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9343083
• LogD (pH = 7.4): 0.59821737
• Log P: 1.2617004
• Molar Refractivity: 122.0487 cm^3
• Polarizability: 39.513874 Å^3
• Polar Surface Area: 105.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 2.42
• LOG S: -2.9
• Polar Surface Area: 105.66 Å^2
• Rotatable Bonds: 3