3-{[2-(1-methyl-1H-pyrazol-5-yl)ethyl]sulfamoyl}-N-(oxolan-3-yl)benzamide

• ChemBase ID: 432928
• Molecular Formular: C17H22N4O4S
• Molecular Mass: 378.44598
• Monoisotopic Mass: 378.1361762
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCOC2)ccc1)NCCc1n(ncc1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCc1ccnn1C)NC1COCC1
• InChI: InChI=1S/C17H22N4O4S/c1-21-15(5-8-18-21)6-9-19-26(23,24)16-4-2-3-13(11-16)17(22)20-14-7-10-25-12-14/h2-5,8,11,14,19H,6-7,9-10,12H2,1H3,(H,20,22)
• InChIKey: ISPWDYYTRALYGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[2-(1-methyl-1H-pyrazol-5-yl)ethyl]sulfamoyl}-N-(oxolan-3-yl)benzamide
• IUPAC Traditional name: 3-{[2-(2-methylpyrazol-3-yl)ethyl]sulfamoyl}-N-(oxolan-3-yl)benzamide
• Synonyms: 3-({[2-(1-methyl-1H-pyrazol-5-yl)ethyl]amino}sulfonyl)-N-(tetrahydrofuran-3-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.882635
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.08934521
• LogD (pH = 7.4): -0.09047615
• Log P: -0.08921059
• Molar Refractivity: 108.9567 cm^3
• Polarizability: 37.687286 Å^3
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.07
• LOG S: -3.21
• Polar Surface Area: 102.32 Å^2
• Rotatable Bonds: 6