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

• ChemBase ID: 373791
• Molecular Formular: C16H26N4O4S
• Molecular Mass: 370.46704
• Monoisotopic Mass: 370.16747633
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1c(n[nH]c1)C1CCCCC1)C
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C16H26N4O4S/c1-25(22,23)20-7-8-24-13(11-20)9-17-16(21)14-10-18-19-15(14)12-5-3-2-4-6-12/h10,12-13H,2-9,11H2,1H3,(H,17,21)(H,18,19)
• InChIKey: ILVFEHDEQSQDLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.327687
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.17834513
• LogD (pH = 7.4): 0.17795262
• Log P: 0.17846285
• Molar Refractivity: 94.1502 cm^3
• Polarizability: 36.653053 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: 1.16
• LOG S: -2.89
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 4