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

• ChemBase ID: 410613
• Molecular Formular: C18H16N6OS
• Molecular Mass: 364.42424
• Monoisotopic Mass: 364.11063016
• SMILES: c1(nc(c2cc(n[nH]2)c2cscc2)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1[nH]nc(c1)c1cscc1)CCNC2
• InChI: InChI=1S/C18H16N6OS/c1-10-16(13-2-4-19-7-12(13)8-20-10)17-21-18(25-24-17)15-6-14(22-23-15)11-3-5-26-9-11/h3,5-6,8-9,19H,2,4,7H2,1H3,(H,22,23)
• InChIKey: YMEZALMWDVCAQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.260242
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.41603327
• LogD (pH = 7.4): 1.1366961
• Log P: 2.122011
• Molar Refractivity: 121.6139 cm^3
• Polarizability: 39.530552 Å^3
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.19
• LOG S: -2.71
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 3