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

• ChemBase ID: 566731
• Molecular Formular: C15H21N5O4S
• Molecular Mass: 367.42334
• Monoisotopic Mass: 367.13142518
• SMILES: S(=O)(=O)(N1CC(OCC1)CNC(=O)c1cc(n[nH]1)c1n(ccc1)C)C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCC1OCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C15H21N5O4S/c1-19-5-3-4-14(19)12-8-13(18-17-12)15(21)16-9-11-10-20(6-7-24-11)25(2,22)23/h3-5,8,11H,6-7,9-10H2,1-2H3,(H,16,21)(H,17,18)
• InChIKey: YVRHEVILDMWEFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.375264
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.88983893
• LogD (pH = 7.4): -0.8942325
• Log P: -0.8897714
• Molar Refractivity: 92.5312 cm^3
• Polarizability: 36.77965 Å^3
• Polar Surface Area: 109.32 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: -1.26
• LOG S: -2.11
• Polar Surface Area: 109.32 Å^2
• Rotatable Bonds: 4