6-{2-[3-(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)-1,2,4-oxadiazol-5-yl]ethyl}-2,3-dihydropyridazin-3-one

• ChemBase ID: 531191
• Molecular Formular: C17H18N6O2
• Molecular Mass: 338.36382
• Monoisotopic Mass: 338.14912385
• SMILES: c1(nc(on1)CCc1n[nH]c(=O)cc1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CCc1ccc(=O)[nH]n1)CCNC2
• InChI: InChI=1S/C17H18N6O2/c1-10-16(13-6-7-18-8-11(13)9-19-10)17-20-15(25-23-17)5-3-12-2-4-14(24)22-21-12/h2,4,9,18H,3,5-8H2,1H3,(H,22,24)
• InChIKey: FVQYNRZSRNOMAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.517747
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.426129
• LogD (pH = 7.4): -0.8662442
• Log P: 0.5382045
• Molar Refractivity: 104.2051 cm^3
• Polarizability: 34.78745 Å^3
• Polar Surface Area: 105.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: -0.72
• LOG S: -2.36
• Polar Surface Area: 109.59 Å^2
• Rotatable Bonds: 4