3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-methyl-6-[3-(methylsulfanyl)propyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one

• ChemBase ID: 598561
• Molecular Formular: C24H30N4OS
• Molecular Mass: 422.5862
• Monoisotopic Mass: 422.2140326
• SMILES: c12c(n(c(=O)c(c1)c1cc(n3nc(cc3C)C)ccc1)C)CCN(C2)CCCSC
• Canonical SMILES: CSCCCN1CCc2c(C1)cc(c(=O)n2C)c1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C24H30N4OS/c1-17-13-18(2)28(25-17)21-8-5-7-19(14-21)22-15-20-16-27(10-6-12-30-4)11-9-23(20)26(3)24(22)29/h5,7-8,13-15H,6,9-12,16H2,1-4H3
• InChIKey: TVXHFJGWMIPZNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-methyl-6-[3-(methylsulfanyl)propyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
• IUPAC Traditional name: 3-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-1-methyl-6-[3-(methylsulfanyl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
• Synonyms: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]-1-methyl-6-[3-(methylthio)propyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.02009621
• LogD (pH = 7.4): 1.7931161
• Log P: 2.7386482
• Molar Refractivity: 129.0847 cm^3
• Polarizability: 48.8126 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.73
• LOG S: -5.87
• Polar Surface Area: 43.06 Å^2
• Rotatable Bonds: 5