1-ethyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 616159
• Molecular Formular: C15H26N4O4S
• Molecular Mass: 358.45634
• Monoisotopic Mass: 358.16747633
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCC1CN(S(=O)(=O)C)CCO1
• Canonical SMILES: CCn1nc(cc1C(=O)NCC1OCCN(C1)S(=O)(=O)C)C(C)C
• InChI: InChI=1S/C15H26N4O4S/c1-5-19-14(8-13(17-19)11(2)3)15(20)16-9-12-10-18(6-7-23-12)24(4,21)22/h8,11-12H,5-7,9-10H2,1-4H3,(H,16,20)
• InChIKey: GBQYDRKTFCNOAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]-3-(propan-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: 2-ethyl-5-isopropyl-N-[(4-methanesulfonylmorpholin-2-yl)methyl]pyrazole-3-carboxamide
• Synonyms: 1-ethyl-3-isopropyl-N-{[4-(methylsulfonyl)-2-morpholinyl]methyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.379973
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.29110375
• LogD (pH = 7.4): -0.29103306
• Log P: -0.2910321
• Molar Refractivity: 101.9915 cm^3
• Polarizability: 35.461567 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.26
• LOG S: -2.9
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5