1-(propane-1-sulfonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide

• ChemBase ID: 733976
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(N1C(C(=O)Nc2cc(n3nccc3)ccc2)CCC1)CCC
• Canonical SMILES: CCCS(=O)(=O)N1CCCC1C(=O)Nc1cccc(c1)n1cccn1
• InChI: InChI=1S/C17H22N4O3S/c1-2-12-25(23,24)21-11-4-8-16(21)17(22)19-14-6-3-7-15(13-14)20-10-5-9-18-20/h3,5-7,9-10,13,16H,2,4,8,11-12H2,1H3,(H,19,22)
• InChIKey: IZVQYJZTCSDKQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propane-1-sulfonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: 1-(propane-1-sulfonyl)-N-[3-(pyrazol-1-yl)phenyl]pyrrolidine-2-carboxamide
• Synonyms: 1-(propylsulfonyl)-N-[3-(1H-pyrazol-1-yl)phenyl]prolinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.102068
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5594226
• LogD (pH = 7.4): 1.5594782
• Log P: 1.5594796
• Molar Refractivity: 97.2666 cm^3
• Polarizability: 37.932358 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: 6
• H Donor: 1
• Log P: 2.79
• LOG S: -4.5
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 3