N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)thiomorpholine-4-carboxamide

• ChemBase ID: 519835
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: c1(cc(nn1C)c1ccccc1)NC(=O)N1CCSCC1
• Canonical SMILES: O=C(N1CCSCC1)Nc1cc(nn1C)c1ccccc1
• InChI: InChI=1S/C15H18N4OS/c1-18-14(16-15(20)19-7-9-21-10-8-19)11-13(17-18)12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,16,20)
• InChIKey: UODIMLAALICNCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)thiomorpholine-4-carboxamide
• IUPAC Traditional name: N-(2-methyl-5-phenylpyrazol-3-yl)thiomorpholine-4-carboxamide
• Synonyms: N-(1-methyl-3-phenyl-1H-pyrazol-5-yl)thiomorpholine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.172582
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2360811
• LogD (pH = 7.4): 2.2361467
• Log P: 2.2361484
• Molar Refractivity: 97.6721 cm^3
• Polarizability: 33.720634 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.77
• LOG S: -2.92
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2