5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-3-(thiophen-3-yl)-1H-pyrazole

• ChemBase ID: 843464
• Molecular Formular: C14H16N4OS
• Molecular Mass: 288.36804
• Monoisotopic Mass: 288.10448215
• SMILES: c1(C(=O)N2[C@H]3[C@@H](CC2)CNC3)cc(n[nH]1)c1cscc1
• Canonical SMILES: O=C(N1CC[C@@H]2[C@H]1CNC2)c1[nH]nc(c1)c1cscc1
• InChI: InChI=1S/C14H16N4OS/c19-14(18-3-1-9-6-15-7-13(9)18)12-5-11(16-17-12)10-2-4-20-8-10/h2,4-5,8-9,13,15H,1,3,6-7H2,(H,16,17)/t9-,13+/m0/s1
• InChIKey: QMFAPWQPCVJGIM-TVQRCGJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,6aS)-octahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-3-(thiophen-3-yl)-1H-pyrazole
• IUPAC Traditional name: 3-[(3aS,6aS)-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carbonyl]-5-(thiophen-3-yl)-2H-pyrazole
• Synonyms: (3aS,6aS)-1-{[3-(3-thienyl)-1H-pyrazol-5-yl]carbonyl}octahydropyrrolo[3,4-b]pyrrole

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.211756
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.3331795
• LogD (pH = 7.4): -1.8836708
• Log P: -0.3721669
• Molar Refractivity: 78.3405 cm^3
• Polarizability: 30.705755 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.51
• LOG S: -2.18
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 2