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

• ChemBase ID: 552845
• Molecular Formular: C18H24N4O4S
• Molecular Mass: 392.47256
• Monoisotopic Mass: 392.15182627
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCOC2)ccc1)N(CCCn1nccc1)C
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)N(CCCn1cccn1)C)NC1COCC1
• InChI: InChI=1S/C18H24N4O4S/c1-21(9-4-11-22-10-3-8-19-22)27(24,25)17-6-2-5-15(13-17)18(23)20-16-7-12-26-14-16/h2-3,5-6,8,10,13,16H,4,7,9,11-12,14H2,1H3,(H,20,23)
• InChIKey: QLSREWOXBGZGOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081045
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.29157585
• LogD (pH = 7.4): 0.29171032
• Log P: 0.2917121
• Molar Refractivity: 113.4523 cm^3
• Polarizability: 39.59614 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: -2.74
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 7