N-[3-(1H-pyrazol-1-yl)propyl]-3-[(pyrrolidin-3-yl)sulfamoyl]benzamide

• ChemBase ID: 352828
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(NC1CCNC1)c1cc(C(=O)NCCCn2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NC1CNCC1)NCCCn1cccn1
• InChI: InChI=1S/C17H23N5O3S/c23-17(19-7-2-10-22-11-3-8-20-22)14-4-1-5-16(12-14)26(24,25)21-15-6-9-18-13-15/h1,3-5,8,11-12,15,18,21H,2,6-7,9-10,13H2,(H,19,23)
• InChIKey: CGBFPYIIQWPVMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-pyrazol-1-yl)propyl]-3-[(pyrrolidin-3-yl)sulfamoyl]benzamide
• IUPAC Traditional name: N-[3-(pyrazol-1-yl)propyl]-3-[(pyrrolidin-3-yl)sulfamoyl]benzamide
• Synonyms: N-[3-(1H-pyrazol-1-yl)propyl]-3-[(pyrrolidin-3-ylamino)sulfonyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.144113
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.452419
• LogD (pH = 7.4): -2.5652468
• Log P: -0.7469634
• Molar Refractivity: 110.2365 cm^3
• Polarizability: 38.567554 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: 0.3
• LOG S: -3.52
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 7