3-{[2-(1H-pyrazol-1-yl)ethyl]sulfamoyl}-N-[(2R)-pyrrolidin-2-ylmethyl]benzamide

• ChemBase ID: 609602
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(c1cc(C(=O)NC[C@@H]2NCCC2)ccc1)NCCn1nccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCn1cccn1)NC[C@H]1CCCN1
• InChI: InChI=1S/C17H23N5O3S/c23-17(19-13-15-5-2-7-18-15)14-4-1-6-16(12-14)26(24,25)21-9-11-22-10-3-8-20-22/h1,3-4,6,8,10,12,15,18,21H,2,5,7,9,11,13H2,(H,19,23)/t15-/m1/s1
• InChIKey: QXPULAMVWUHSDA-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.796963
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.0250916
• LogD (pH = 7.4): -2.6080337
• Log P: -0.63537383
• Molar Refractivity: 110.0157 cm^3
• Polarizability: 38.567513 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.32
• LOG S: -3.54
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 7