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

• ChemBase ID: 518001
• Molecular Formular: C17H23N5O3S
• Molecular Mass: 377.46122
• Monoisotopic Mass: 377.15216062
• SMILES: S(=O)(=O)(c1cc(C(=O)NC2CCNC2)ccc1)NCCCn1nccc1
• Canonical SMILES: O=C(c1cccc(c1)S(=O)(=O)NCCCn1cccn1)NC1CNCC1
• InChI: InChI=1S/C17H23N5O3S/c23-17(21-15-6-9-18-13-15)14-4-1-5-16(12-14)26(24,25)20-8-3-11-22-10-2-7-19-22/h1-2,4-5,7,10,12,15,18,20H,3,6,8-9,11,13H2,(H,21,23)
• InChIKey: CXCDKQDORJHKIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.770785
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.4798732
• LogD (pH = 7.4): -2.9922595
• Log P: -1.0120978
• Molar Refractivity: 110.2365 cm^3
• Polarizability: 38.56755 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