N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(morpholine-4-sulfonyl)benzamide

• ChemBase ID: 491576
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(N1CCOCC1)c1cc(C(=O)NCCc2n(ncc2)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N1CCOCC1)NCCc1ccnn1C
• InChI: InChI=1S/C17H22N4O4S/c1-20-15(6-8-19-20)5-7-18-17(22)14-3-2-4-16(13-14)26(23,24)21-9-11-25-12-10-21/h2-4,6,8,13H,5,7,9-12H2,1H3,(H,18,22)
• InChIKey: HTNNEBFBNWYIJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(morpholine-4-sulfonyl)benzamide
• IUPAC Traditional name: N-[2-(2-methylpyrazol-3-yl)ethyl]-3-(morpholine-4-sulfonyl)benzamide
• Synonyms: N-[2-(1-methyl-1H-pyrazol-5-yl)ethyl]-3-(morpholin-4-ylsulfonyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.006073
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.014619957
• LogD (pH = 7.4): 0.014737073
• Log P: 0.014738663
• Molar Refractivity: 109.3178 cm^3
• Polarizability: 37.687122 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: 0.07
• LOG S: -3.33
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 5