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

• ChemBase ID: 562841
• Molecular Formular: C21H18N6O2
• Molecular Mass: 386.40662
• Monoisotopic Mass: 386.14912385
• SMILES: c1(nc(c2c[nH]nc2)on1)c1c2c(CN(C(=O)c3ccccc3)CC2)cnc1C
• Canonical SMILES: Cc1ncc2c(c1c1noc(n1)c1c[nH]nc1)CCN(C2)C(=O)c1ccccc1
• InChI: InChI=1S/C21H18N6O2/c1-13-18(19-25-20(29-26-19)15-10-23-24-11-15)17-7-8-27(12-16(17)9-22-13)21(28)14-5-3-2-4-6-14/h2-6,9-11H,7-8,12H2,1H3,(H,23,24)
• InChIKey: SPVXKAWBMDRORN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.130445
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4575427
• LogD (pH = 7.4): 2.4727545
• Log P: 2.4809942
• Molar Refractivity: 130.1028 cm^3
• Polarizability: 40.90866 Å^3
• Polar Surface Area: 100.8 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: 1.72
• LOG S: -3.48
• Polar Surface Area: 100.8 Å^2
• Rotatable Bonds: 3