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

• ChemBase ID: 559120
• Molecular Formular: C16H20N4O3S
• Molecular Mass: 348.42
• Monoisotopic Mass: 348.12561152
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1cc(n2nccc2)ccc1
• Canonical SMILES: O=C(c1cccc(c1)n1cccn1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C16H20N4O3S/c21-16(17-8-12-24(22,23)19-9-1-2-10-19)14-5-3-6-15(13-14)20-11-4-7-18-20/h3-7,11,13H,1-2,8-10,12H2,(H,17,21)
• InChIKey: SDPIXEQUOXXEEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-1-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]benzamide
• IUPAC Traditional name: 3-(pyrazol-1-yl)-N-[2-(pyrrolidine-1-sulfonyl)ethyl]benzamide
• Synonyms: 3-(1H-pyrazol-1-yl)-N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.15633
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43188775
• LogD (pH = 7.4): 0.4319443
• Log P: 0.43194503
• Molar Refractivity: 91.9509 cm^3
• Polarizability: 35.89613 Å^3
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.46
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 5