3-(3-fluorophenyl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1H-pyrazole-4-carboxamide

• ChemBase ID: 736113
• Molecular Formular: C16H19FN4O4S
• Molecular Mass: 382.4098632
• Monoisotopic Mass: 382.11110433
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1c(n[nH]c1)c1cc(F)ccc1)C
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H19FN4O4S/c1-26(23,24)21-5-6-25-13(10-21)8-18-16(22)14-9-19-20-15(14)11-3-2-4-12(17)7-11/h2-4,7,9,13H,5-6,8,10H2,1H3,(H,18,22)(H,19,20)
• InChIKey: BFTMNXBJTJSFAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 3-(3-fluorophenyl)-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-1H-pyrazole-4-carboxamide
• Synonyms: 3-(3-fluorophenyl)-N-{[4-(methylsulfonyl)-2-morpholinyl]methyl}-1H-pyrazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.682435
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.109316744
• LogD (pH = 7.4): 0.10712406
• Log P: 0.109368086
• Molar Refractivity: 93.3371 cm^3
• Polarizability: 37.01448 Å^3
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.27
• LOG S: -3.53
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 4