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

• ChemBase ID: 551882
• Molecular Formular: C16H18N6O
• Molecular Mass: 310.35372
• Monoisotopic Mass: 310.15420923
• SMILES: c1(nc(on1)CCc1c[nH]nc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CCc1c[nH]nc1)CCNC2
• InChI: InChI=1S/C16H18N6O/c1-10-15(13-4-5-17-8-12(13)9-18-10)16-21-14(23-22-16)3-2-11-6-19-20-7-11/h6-7,9,17H,2-5,8H2,1H3,(H,19,20)
• InChIKey: VGTRMPOHDHPGAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.488238
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6935588
• LogD (pH = 7.4): -0.13349615
• Log P: 1.4133488
• Molar Refractivity: 98.5284 cm^3
• Polarizability: 32.76113 Å^3
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.07
• LOG S: -1.7
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 4