N-cyclobutyl-3-{[1-(1H-pyrazol-1-yl)propan-2-yl]sulfamoyl}benzamide

• ChemBase ID: 702715
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(NC(Cn1nccc1)C)c1cc(C(=O)NC2CCC2)ccc1
• Canonical SMILES: CC(NS(=O)(=O)c1cccc(c1)C(=O)NC1CCC1)Cn1cccn1
• InChI: InChI=1S/C17H22N4O3S/c1-13(12-21-10-4-9-18-21)20-25(23,24)16-8-2-5-14(11-16)17(22)19-15-6-3-7-15/h2,4-5,8-11,13,15,20H,3,6-7,12H2,1H3,(H,19,22)
• InChIKey: WTJHHPWTOBNPTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.869362
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4334098
• LogD (pH = 7.4): 1.4322532
• Log P: 1.4335582
• Molar Refractivity: 106.3111 cm^3
• Polarizability: 37.037983 Å^3
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.55
• LOG S: -3.17
• Polar Surface Area: 93.09 Å^2
• Rotatable Bonds: 6