3-{[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]sulfamoyl}-N,N-dimethylbenzamide

• ChemBase ID: 655078
• Molecular Formular: C18H24N4O3S
• Molecular Mass: 376.47316
• Monoisotopic Mass: 376.15691165
• SMILES: S(=O)(=O)(c1cc(C(=O)N(C)C)ccc1)NCCCn1c(C2CC2)ccn1
• Canonical SMILES: CN(C(=O)c1cccc(c1)S(=O)(=O)NCCCn1nccc1C1CC1)C
• InChI: InChI=1S/C18H24N4O3S/c1-21(2)18(23)15-5-3-6-16(13-15)26(24,25)20-10-4-12-22-17(9-11-19-22)14-7-8-14/h3,5-6,9,11,13-14,20H,4,7-8,10,12H2,1-2H3
• InChIKey: FXDCXENVBXLRIK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]sulfamoyl}-N,N-dimethylbenzamide
• IUPAC Traditional name: 3-{[3-(5-cyclopropylpyrazol-1-yl)propyl]sulfamoyl}-N,N-dimethylbenzamide
• Synonyms: 3-({[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]amino}sulfonyl)-N,N-dimethylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.882124
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0135127
• LogD (pH = 7.4): 1.0125473
• Log P: 1.0138164
• Molar Refractivity: 112.1853 cm^3
• Polarizability: 38.794136 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.12
• LOG S: -2.9
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 7