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

• ChemBase ID: 643541
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(nc(on1)CCc1c([nH]nc1C)C)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)CCc1c(C)n[nH]c1C)CCNC2
• InChI: InChI=1S/C18H22N6O/c1-10-14(11(2)23-22-10)4-5-16-21-18(24-25-16)17-12(3)20-9-13-8-19-7-6-15(13)17/h9,19H,4-8H2,1-3H3,(H,22,23)
• InChIKey: HKMTWFYJNUYOJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.249079
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3398414
• LogD (pH = 7.4): 0.22371213
• Log P: 1.7706016
• Molar Refractivity: 108.2696 cm^3
• Polarizability: 36.281143 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: 0.36
• LOG S: -0.96
• Polar Surface Area: 92.52 Å^2
• Rotatable Bonds: 4