(2S,4S)-4-amino-N-ethyl-1-[4-(1H-pyrazol-1-yl)benzenesulfonyl]pyrrolidine-2-carboxamide

• ChemBase ID: 372921
• Molecular Formular: C16H21N5O3S
• Molecular Mass: 363.43464
• Monoisotopic Mass: 363.13651056
• SMILES: S(=O)(=O)(N1[C@H](C(=O)NCC)C[C@@H](C1)N)c1ccc(n2nccc2)cc1
• Canonical SMILES: CCNC(=O)[C@@H]1C[C@@H](CN1S(=O)(=O)c1ccc(cc1)n1cccn1)N
• InChI: InChI=1S/C16H21N5O3S/c1-2-18-16(22)15-10-12(17)11-21(15)25(23,24)14-6-4-13(5-7-14)20-9-3-8-19-20/h3-9,12,15H,2,10-11,17H2,1H3,(H,18,22)/t12-,15-/m0/s1
• InChIKey: ZGTYXGVKJVZRMS-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-4-amino-N-ethyl-1-[4-(1H-pyrazol-1-yl)benzenesulfonyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4S)-4-amino-N-ethyl-1-[4-(pyrazol-1-yl)benzenesulfonyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4S)-4-amino-N-ethyl-1-{[4-(1H-pyrazol-1-yl)phenyl]sulfonyl}pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.738583
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.206884
• LogD (pH = 7.4): -1.983809
• Log P: -0.2728537
• Molar Refractivity: 94.1848 cm^3
• Polarizability: 37.601727 Å^3
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.01
• LOG S: -3.15
• Polar Surface Area: 110.32 Å^2
• Rotatable Bonds: 4