N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}morpholine-2-carboxamide

• ChemBase ID: 503923
• Molecular Formular: C16H20N4O2S
• Molecular Mass: 332.4206
• Monoisotopic Mass: 332.1306969
• SMILES: c1(Sc2c(NC(=O)C3OCCNC3)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C(C1OCCNC1)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H20N4O2S/c1-10-15(11(2)20-19-10)23-14-6-4-3-5-12(14)18-16(21)13-9-17-7-8-22-13/h3-6,13,17H,7-9H2,1-2H3,(H,18,21)(H,19,20)
• InChIKey: KITDCZUGTGCSJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}morpholine-2-carboxamide
• IUPAC Traditional name: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}morpholine-2-carboxamide
• Synonyms: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-2-morpholinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.925892
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.65770215
• LogD (pH = 7.4): 1.039883
• Log P: 1.5367275
• Molar Refractivity: 93.9878 cm^3
• Polarizability: 35.20198 Å^3
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.43
• LOG S: -2.85
• Polar Surface Area: 79.04 Å^2
• Rotatable Bonds: 4