1,5-dimethyl-4-{[methyl(thian-4-yl)amino]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase ID: 704571
• Molecular Formular: C18H25N3OS
• Molecular Mass: 331.4756
• Monoisotopic Mass: 331.17183344
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(C1CCSCC1)C
• Canonical SMILES: CN(C1CCSCC1)Cc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C18H25N3OS/c1-14-17(13-19(2)15-9-11-23-12-10-15)18(22)21(20(14)3)16-7-5-4-6-8-16/h4-8,15H,9-13H2,1-3H3
• InChIKey: ROOMUKBMQDTAIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-4-{[methyl(thian-4-yl)amino]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC Traditional name: 1,5-dimethyl-4-{[methyl(thian-4-yl)amino]methyl}-2-phenylpyrazol-3-one
• Synonyms: 1,5-dimethyl-4-{[methyl(tetrahydro-2H-thiopyran-4-yl)amino]methyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4196423
• LogD (pH = 7.4): 0.027983408
• Log P: 1.8951579
• Molar Refractivity: 98.7285 cm^3
• Polarizability: 37.648804 Å^3
• Polar Surface Area: 26.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.77
• LOG S: -3.13
• Polar Surface Area: 30.17 Å^2
• Rotatable Bonds: 4