N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(morpholine-4-carbonyl)benzene-1-sulfonamide

• ChemBase ID: 862525
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)N2CCOCC2)ccc1)NCCc1n(ncc1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1ccnn1C)N1CCOCC1
• InChI: InChI=1S/C17H22N4O4S/c1-20-15(5-7-18-20)6-8-19-26(23,24)16-4-2-3-14(13-16)17(22)21-9-11-25-12-10-21/h2-5,7,13,19H,6,8-12H2,1H3
• InChIKey: KVOXUARQFJPPAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(morpholine-4-carbonyl)benzene-1-sulfonamide
• IUPAC Traditional name: N-[2-(2-methylpyrazol-3-yl)ethyl]-3-(morpholine-4-carbonyl)benzenesulfonamide
• Synonyms: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(morpholin-4-ylcarbonyl)benzenesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.880171
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.014604027
• LogD (pH = 7.4): 0.013465928
• Log P: 0.014738663
• Molar Refractivity: 109.3178 cm^3
• Polarizability: 37.687077 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: -0.81
• LOG S: -2.58
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5