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

• ChemBase ID: 492634
• Molecular Formular: C18H22N6O
• Molecular Mass: 338.40688
• Monoisotopic Mass: 338.18550935
• SMILES: c1(nc(C(n2nc(cc2C)C)C)on1)c1c2c(cnc1C)CNCC2
• Canonical SMILES: Cc1nn(c(c1)C)C(c1onc(n1)c1c(C)ncc2c1CCNC2)C
• InChI: InChI=1S/C18H22N6O/c1-10-7-11(2)24(22-10)13(4)18-21-17(23-25-18)16-12(3)20-9-14-8-19-6-5-15(14)16/h7,9,13,19H,5-6,8H2,1-4H3
• InChIKey: KQZXMWIPUCOXTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3202869
• LogD (pH = 7.4): 0.24225903
• Log P: 1.7885513
• Molar Refractivity: 118.1555 cm^3
• Polarizability: 36.35619 Å^3
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.57
• LOG S: -1.15
• Polar Surface Area: 81.66 Å^2
• Rotatable Bonds: 3