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

• ChemBase ID: 542752
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(N1CC(CC1)N)c1ccc(C(=O)NCCn2nccc2)cc1
• Canonical SMILES: NC1CCN(C1)S(=O)(=O)c1ccc(cc1)C(=O)NCCn1cccn1
• InChI: InChI=1S/C16H21N5O3S/c17-14-6-10-21(12-14)25(23,24)15-4-2-13(3-5-15)16(22)18-8-11-20-9-1-7-19-20/h1-5,7,9,14H,6,8,10-12,17H2,(H,18,22)
• InChIKey: JIYIYNGJGUVFKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.965105
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.4896798
• LogD (pH = 7.4): -2.4368048
• Log P: -0.51825595
• Molar Refractivity: 105.4932 cm^3
• Polarizability: 36.735043 Å^3
• Polar Surface Area: 110.32 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: 0.13
• LOG S: -3.27
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 5