4-(5-methyl-1,3-diphenyl-1H-pyrazole-4-carbonyl)thiomorpholine

• ChemBase ID: 466497
• Molecular Formular: C21H21N3OS
• Molecular Mass: 363.47594
• Monoisotopic Mass: 363.14053331
• SMILES: c1(c(n(nc1c1ccccc1)c1ccccc1)C)C(=O)N1CCSCC1
• Canonical SMILES: O=C(c1c(nn(c1C)c1ccccc1)c1ccccc1)N1CCSCC1
• InChI: InChI=1S/C21H21N3OS/c1-16-19(21(25)23-12-14-26-15-13-23)20(17-8-4-2-5-9-17)22-24(16)18-10-6-3-7-11-18/h2-11H,12-15H2,1H3
• InChIKey: JROBKZXFOGSLQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(5-methyl-1,3-diphenyl-1H-pyrazole-4-carbonyl)thiomorpholine
• IUPAC Traditional name: 4-(5-methyl-1,3-diphenylpyrazole-4-carbonyl)thiomorpholine
• Synonyms: 4-[(5-methyl-1,3-diphenyl-1H-pyrazol-4-yl)carbonyl]thiomorpholine

CALCULATED PROPERTIES

JChem

• Log P: 3.9508526
• Molar Refractivity: 108.5655 cm^3
• Polarizability: 42.70772 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9508257
• LogD (pH = 7.4): 3.9508522

供应商提供(Chembridge)

• Log P: 4.44
• LOG S: -5.66
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0