4-[(3-hydroxypyrrolidin-1-yl)sulfonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

• ChemBase ID: 490871
• Molecular Formular: C16H20N4O4S
• Molecular Mass: 364.4194
• Monoisotopic Mass: 364.12052614
• SMILES: S(=O)(=O)(N1CC(CC1)O)c1ccc(C(=O)NCCn2nccc2)cc1
• Canonical SMILES: OC1CCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)NCCn1cccn1
• InChI: InChI=1S/C16H20N4O4S/c21-14-6-10-20(12-14)25(23,24)15-4-2-13(3-5-15)16(22)17-8-11-19-9-1-7-18-19/h1-5,7,9,14,21H,6,8,10-12H2,(H,17,22)
• InChIKey: GBRUCCABARBDIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-hydroxypyrrolidin-1-yl)sulfonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide
• IUPAC Traditional name: 4-(3-hydroxypyrrolidin-1-ylsulfonyl)-N-[2-(pyrazol-1-yl)ethyl]benzamide
• Synonyms: 4-[(3-hydroxy-1-pyrrolidinyl)sulfonyl]-N-[2-(1H-pyrazol-1-yl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904715
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4115069
• LogD (pH = 7.4): -0.41137594
• Log P: -0.41137415
• Molar Refractivity: 103.8357 cm^3
• Polarizability: 35.86715 Å^3
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.3
• LOG S: -2.91
• Polar Surface Area: 104.53 Å^2
• Rotatable Bonds: 5