3-(2-chlorophenyl)-1-(pyridin-4-ylmethyl)-6-(1,2,5-thiadiazole-3-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 449731
• Molecular Formular: C23H18ClN5O2S
• Molecular Mass: 463.93932
• Monoisotopic Mass: 463.08697352
• SMILES: n1(c(=O)c(cc2c1CCN(C(=O)c1nsnc1)C2)c1c(Cl)cccc1)Cc1ccncc1
• Canonical SMILES: O=C(N1CCc2c(C1)cc(c(=O)n2Cc1ccncc1)c1ccccc1Cl)c1cnsn1
• InChI: InChI=1S/C23H18ClN5O2S/c24-19-4-2-1-3-17(19)18-11-16-14-28(23(31)20-12-26-32-27-20)10-7-21(16)29(22(18)30)13-15-5-8-25-9-6-15/h1-6,8-9,11-12H,7,10,13-14H2
• InChIKey: YGSZMXLIAAZVHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chlorophenyl)-1-(pyridin-4-ylmethyl)-6-(1,2,5-thiadiazole-3-carbonyl)-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-(2-chlorophenyl)-1-(pyridin-4-ylmethyl)-6-(1,2,5-thiadiazole-3-carbonyl)-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-(2-chlorophenyl)-1-(4-pyridinylmethyl)-6-(1,2,5-thiadiazol-3-ylcarbonyl)-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.1644018
• LogD (pH = 7.4): 2.2722607
• Log P: 2.273878
• Molar Refractivity: 125.7509 cm^3
• Polarizability: 46.24001 Å^3
• Polar Surface Area: 79.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.84
• LOG S: -4.24
• Polar Surface Area: 80.98 Å^2
• Rotatable Bonds: 4