3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-8-methyl-2-(thiophen-2-yl)quinoline

• ChemBase ID: 713417
• Molecular Formular: C23H24N4S
• Molecular Mass: 388.52846
• Monoisotopic Mass: 388.17216779
• SMILES: n1(C2CN(C2)Cc2c(nc3c(c2)cccc3C)c2sccc2)nc(cc1C)C
• Canonical SMILES: Cc1cc(n(n1)C1CN(C1)Cc1cc2cccc(c2nc1c1cccs1)C)C
• InChI: InChI=1S/C23H24N4S/c1-15-6-4-7-18-11-19(23(24-22(15)18)21-8-5-9-28-21)12-26-13-20(14-26)27-17(3)10-16(2)25-27/h4-11,20H,12-14H2,1-3H3
• InChIKey: KZJPUDDOANZWHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]methyl}-8-methyl-2-(thiophen-2-yl)quinoline
• IUPAC Traditional name: 3-{[3-(3,5-dimethylpyrazol-1-yl)azetidin-1-yl]methyl}-8-methyl-2-(thiophen-2-yl)quinoline
• Synonyms: 3-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)-1-azetidinyl]methyl}-8-methyl-2-(2-thienyl)quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0983243
• LogD (pH = 7.4): 4.6142063
• Log P: 4.844697
• Molar Refractivity: 125.6521 cm^3
• Polarizability: 46.403877 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.41
• LOG S: -4.79
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4