2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-(thiomorpholin-4-yl)ethan-1-one

• ChemBase ID: 714963
• Molecular Formular: C17H21N3OS
• Molecular Mass: 315.43314
• Monoisotopic Mass: 315.14053331
• SMILES: n1(nc(c(c1C)CC(=O)N1CCSCC1)C)c1ccccc1
• Canonical SMILES: O=C(N1CCSCC1)Cc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C17H21N3OS/c1-13-16(12-17(21)19-8-10-22-11-9-19)14(2)20(18-13)15-6-4-3-5-7-15/h3-7H,8-12H2,1-2H3
• InChIKey: CQQOEHFKEYBFJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-1-(thiomorpholin-4-yl)ethan-1-one
• IUPAC Traditional name: 2-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(thiomorpholin-4-yl)ethanone
• Synonyms: 4-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)acetyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0284107
• LogD (pH = 7.4): 2.029301
• Log P: 2.0293124
• Molar Refractivity: 92.4442 cm^3
• Polarizability: 35.520493 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.59
• LOG S: -3.71
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3